Molecule SMILES: OC1C=C2CNC2C1=O
Rotational constants A, B, C (GHz): 3.26296, 1.46797, 1.11031
Dipole moment mu (Debye): 3.509
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1060.7145
Zero-point vibrational energy (Hartree): 0.124847
Internal energy at 0 K (Hartree): -437.85055
Internal energy at 298.15 K (Hartree): -437.842976
Enthalpy at 298.15 K (Hartree): -437.842032
Free energy at 298.15 K (Hartree): -437.882598
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1603.277964892
Atomization energy at 298.15 K (kcal/mol): -1612.745820684
Atomization enthalpy at 298.15 K (kcal/mol): -1621.635740687
Atomization free energy at 298.15 K (kcal/mol): -1493.625787214