Molecule SMILES: CC12OC1CCC2C=O
Rotational constants A, B, C (GHz): 2.49278, 1.48978, 1.0968
Dipole moment mu (Debye): 3.042
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1139.753
Zero-point vibrational energy (Hartree): 0.158406
Internal energy at 0 K (Hartree): -423.041422
Internal energy at 298.15 K (Hartree): -423.032788
Enthalpy at 298.15 K (Hartree): -423.031844
Free energy at 298.15 K (Hartree): -423.075101
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1871.3134141701
Atomization energy at 298.15 K (kcal/mol): -1882.782396163
Atomization enthalpy at 298.15 K (kcal/mol): -1893.451304181
Atomization free energy at 298.15 K (kcal/mol): -1742.9363679321