Molecule SMILES: CC12NC1C1C(C=O)C21
Rotational constants A, B, C (GHz): 2.91631, 1.4173, 1.26881
Dipole moment mu (Debye): 4.5541
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1066.6779
Zero-point vibrational energy (Hartree): 0.146474
Internal energy at 0 K (Hartree): -401.87095
Internal energy at 298.15 K (Hartree): -401.862966
Enthalpy at 298.15 K (Hartree): -401.862022
Free energy at 298.15 K (Hartree): -401.903369
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1752.412381341
Atomization energy at 298.15 K (kcal/mol): -1763.40069144
Atomization enthalpy at 298.15 K (kcal/mol): -1773.476603453
Atomization free energy at 298.15 K (kcal/mol): -1629.878071402