Molecule SMILES: CC12CNCC(=O)C1N2
Rotational constants A, B, C (GHz): 2.58243, 1.53571, 1.15407
Dipole moment mu (Debye): 2.7976
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1106.2798
Zero-point vibrational energy (Hartree): 0.161274
Internal energy at 0 K (Hartree): -419.200473
Internal energy at 298.15 K (Hartree): -419.192305
Enthalpy at 298.15 K (Hartree): -419.191361
Free energy at 298.15 K (Hartree): -419.233027
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1810.24423829
Atomization energy at 298.15 K (kcal/mol): -1822.005011968
Atomization enthalpy at 298.15 K (kcal/mol): -1832.673919986
Atomization free energy at 298.15 K (kcal/mol): -1680.801054261