Molecule SMILES: [O-]C(=O)C12CC1[NH+]=CN2
Rotational constants A, B, C (GHz): 3.31518, 1.49898, 1.17797
Dipole moment mu (Debye): 5.8981
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1005.1011
Zero-point vibrational energy (Hartree): 0.114179
Internal energy at 0 K (Hartree): -453.980679
Internal energy at 298.15 K (Hartree): -453.973278
Enthalpy at 298.15 K (Hartree): -453.972334
Free energy at 298.15 K (Hartree): -454.01266
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1536.3309122091
Atomization energy at 298.15 K (kcal/mol): -1545.0181468051
Atomization enthalpy at 298.15 K (kcal/mol): -1553.315070803
Atomization free energy at 298.15 K (kcal/mol): -1433.0140653951