Molecule SMILES: CN1C2C3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 3.4387, 1.51417, 1.19914
Dipole moment mu (Debye): 1.3101
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1014.1006
Zero-point vibrational energy (Hartree): 0.122438
Internal energy at 0 K (Hartree): -437.795293
Internal energy at 298.15 K (Hartree): -437.78728
Enthalpy at 298.15 K (Hartree): -437.786336
Free energy at 298.15 K (Hartree): -437.827674
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1568.6037000791
Atomization energy at 298.15 K (kcal/mol): -1577.7960794201
Atomization enthalpy at 298.15 K (kcal/mol): -1586.685999423
Atomization free energy at 298.15 K (kcal/mol): -1459.160482898