Molecule SMILES: OC1CN2C1=CCC2=O
Rotational constants A, B, C (GHz): 3.3757, 1.33732, 1.03086
Dipole moment mu (Debye): 2.4123
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1117.5869
Zero-point vibrational energy (Hartree): 0.124919
Internal energy at 0 K (Hartree): -437.891384
Internal energy at 298.15 K (Hartree): -437.883665
Enthalpy at 298.15 K (Hartree): -437.88272
Free energy at 298.15 K (Hartree): -437.923856
Heat capacity at 298.15 K (cal/mol K): 29.192
Atomization energy at 0 K (kcal/mol): -1628.9016673981
Atomization energy at 298.15 K (kcal/mol): -1638.2785343851
Atomization enthalpy at 298.15 K (kcal/mol): -1647.167826879
Atomization free energy at 298.15 K (kcal/mol): -1519.5155535361