Molecule SMILES: CC(CO)C1CC=CC1
Rotational constants A, B, C (GHz): 3.40514, 0.93591, 0.77061
Dipole moment mu (Debye): 1.2967
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1513.9917
Zero-point vibrational energy (Hartree): 0.205789
Internal energy at 0 K (Hartree): -388.301658
Internal energy at 298.15 K (Hartree): -388.291901
Enthalpy at 298.15 K (Hartree): -388.290957
Free energy at 298.15 K (Hartree): -388.336377
Heat capacity at 298.15 K (cal/mol K): 36.723
Atomization energy at 0 K (kcal/mol): -2170.604459229
Atomization energy at 298.15 K (kcal/mol): -2184.9235871
Atomization enthalpy at 298.15 K (kcal/mol): -2197.964479138
Atomization free energy at 298.15 K (kcal/mol): -2016.394122479