Molecule SMILES: OC1C=C2CCN2C1=O
Rotational constants A, B, C (GHz): 3.07537, 1.51426, 1.07973
Dipole moment mu (Debye): 4.6518
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1078.7531
Zero-point vibrational energy (Hartree): 0.124887
Internal energy at 0 K (Hartree): -437.886321
Internal energy at 298.15 K (Hartree): -437.87844
Enthalpy at 298.15 K (Hartree): -437.877496
Free energy at 298.15 K (Hartree): -437.918986
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1625.7245893311
Atomization energy at 298.15 K (kcal/mol): -1634.9997998601
Atomization enthalpy at 298.15 K (kcal/mol): -1643.889719863
Atomization free energy at 298.15 K (kcal/mol): -1516.4595847061