Molecule SMILES: CC1=CCC(C1)OC=O
Rotational constants A, B, C (GHz): 3.84158, 0.85816, 0.78129
Dipole moment mu (Debye): 4.1712
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1496.7411
Zero-point vibrational energy (Hartree): 0.158264
Internal energy at 0 K (Hartree): -423.07173
Internal energy at 298.15 K (Hartree): -423.062655
Enthalpy at 298.15 K (Hartree): -423.061711
Free energy at 298.15 K (Hartree): -423.107016
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1890.3319569421
Atomization energy at 298.15 K (kcal/mol): -1901.5242074661
Atomization enthalpy at 298.15 K (kcal/mol): -1912.193115484
Atomization free energy at 298.15 K (kcal/mol): -1762.9633176671