Molecule SMILES: OC1C2CN2C=C1C=O
Rotational constants A, B, C (GHz): 3.33128, 1.4322, 1.11321
Dipole moment mu (Debye): 2.2756
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1056.6743
Zero-point vibrational energy (Hartree): 0.125015
Internal energy at 0 K (Hartree): -437.8726
Internal energy at 298.15 K (Hartree): -437.865022
Enthalpy at 298.15 K (Hartree): -437.864078
Free energy at 298.15 K (Hartree): -437.9047
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1617.114538342
Atomization energy at 298.15 K (kcal/mol): -1626.5798840981
Atomization enthalpy at 298.15 K (kcal/mol): -1635.469804101
Atomization free energy at 298.15 K (kcal/mol): -1507.494991132