Molecule SMILES: OC1C2C3CN2C13C=O
Rotational constants A, B, C (GHz): 2.4105, 1.83691, 1.26625
Dipole moment mu (Debye): 3.3586
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 989.1318
Zero-point vibrational energy (Hartree): 0.12317
Internal energy at 0 K (Hartree): -437.778376
Internal energy at 298.15 K (Hartree): -437.770607
Enthalpy at 298.15 K (Hartree): -437.769663
Free energy at 298.15 K (Hartree): -437.810989
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1557.988130326
Atomization energy at 298.15 K (kcal/mol): -1567.3336218631
Atomization enthalpy at 298.15 K (kcal/mol): -1576.223541866
Atomization free energy at 298.15 K (kcal/mol): -1448.690495233