Molecule SMILES: CN1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 3.39498, 2.43272, 1.84571
Dipole moment mu (Debye): 2.7845
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 746.7792
Zero-point vibrational energy (Hartree): 0.118964
Internal energy at 0 K (Hartree): -362.604365
Internal energy at 298.15 K (Hartree): -362.597909
Enthalpy at 298.15 K (Hartree): -362.596965
Free energy at 298.15 K (Hartree): -362.634726
Heat capacity at 298.15 K (cal/mol K): 25.282
Atomization energy at 0 K (kcal/mol): -1489.318565438
Atomization energy at 298.15 K (kcal/mol): -1498.5994235481
Atomization enthalpy at 298.15 K (kcal/mol): -1506.896975055
Atomization free energy at 298.15 K (kcal/mol): -1387.990922154