Molecule SMILES: CC(CO)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.39889, 0.95942, 0.87783
Dipole moment mu (Debye): 1.2905
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1432.2699
Zero-point vibrational energy (Hartree): 0.206066
Internal energy at 0 K (Hartree): -388.234092
Internal energy at 298.15 K (Hartree): -388.224809
Enthalpy at 298.15 K (Hartree): -388.223864
Free energy at 298.15 K (Hartree): -388.26851
Heat capacity at 298.15 K (cal/mol K): 35.503
Atomization energy at 0 K (kcal/mol): -2128.206186135
Atomization energy at 298.15 K (kcal/mol): -2142.822753272
Atomization enthalpy at 298.15 K (kcal/mol): -2155.863017801
Atomization free energy at 298.15 K (kcal/mol): -1973.806969176