Molecule SMILES: CC1OC11CC=CC1=O
Rotational constants A, B, C (GHz): 2.76155, 1.50012, 1.116
Dipole moment mu (Debye): 4.1603
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1105.7111
Zero-point vibrational energy (Hartree): 0.135255
Internal energy at 0 K (Hartree): -421.845924
Internal energy at 298.15 K (Hartree): -421.837807
Enthalpy at 298.15 K (Hartree): -421.836863
Free energy at 298.15 K (Hartree): -421.878699
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1748.9792796021
Atomization energy at 298.15 K (kcal/mol): -1758.99557826
Atomization enthalpy at 298.15 K (kcal/mol): -1768.478494268
Atomization free energy at 298.15 K (kcal/mol): -1633.4059270001