Molecule SMILES: OC1C2C1C1(CN1)C2=O
Rotational constants A, B, C (GHz): 2.8148, 1.38897, 1.05438
Dipole moment mu (Debye): 3.3844
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1119.4509
Zero-point vibrational energy (Hartree): 0.123666
Internal energy at 0 K (Hartree): -437.829979
Internal energy at 298.15 K (Hartree): -437.822076
Enthalpy at 298.15 K (Hartree): -437.821132
Free energy at 298.15 K (Hartree): -437.862356
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1590.3694772531
Atomization energy at 298.15 K (kcal/mol): -1599.6308825841
Atomization enthalpy at 298.15 K (kcal/mol): -1608.520802587
Atomization free energy at 298.15 K (kcal/mol): -1480.9237500361