Molecule SMILES: CC(O)CC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.5904, 0.97836, 0.90707
Dipole moment mu (Debye): 1.4338
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1413.0119
Zero-point vibrational energy (Hartree): 0.20559
Internal energy at 0 K (Hartree): -388.246679
Internal energy at 298.15 K (Hartree): -388.237435
Enthalpy at 298.15 K (Hartree): -388.236491
Free energy at 298.15 K (Hartree): -388.281099
Heat capacity at 298.15 K (cal/mol K): 35.881
Atomization energy at 0 K (kcal/mol): -2136.104641918
Atomization energy at 298.15 K (kcal/mol): -2150.745681906
Atomization enthalpy at 298.15 K (kcal/mol): -2163.786573944
Atomization free energy at 298.15 K (kcal/mol): -1981.706679977