Molecule SMILES: CC1(CO)CC=CC1O
Rotational constants A, B, C (GHz): 2.3556, 1.40293, 1.14277
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1169.5853
Zero-point vibrational energy (Hartree): 0.181741
Internal energy at 0 K (Hartree): -424.230394
Internal energy at 298.15 K (Hartree): -424.220825
Enthalpy at 298.15 K (Hartree): -424.219881
Free energy at 298.15 K (Hartree): -424.264383
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1989.5524250041
Atomization energy at 298.15 K (kcal/mol): -2002.21179157
Atomization enthalpy at 298.15 K (kcal/mol): -2014.066691598
Atomization free energy at 298.15 K (kcal/mol): -1847.998944784