Molecule SMILES: CC(C)(O)C1C2CC1C2
Rotational constants A, B, C (GHz): 2.93275, 1.20144, 1.18762
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1220.5401
Zero-point vibrational energy (Hartree): 0.205319
Internal energy at 0 K (Hartree): -388.239275
Internal energy at 298.15 K (Hartree): -388.230162
Enthalpy at 298.15 K (Hartree): -388.229218
Free energy at 298.15 K (Hartree): -388.272804
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -2131.4585652821
Atomization energy at 298.15 K (kcal/mol): -2146.181808949
Atomization enthalpy at 298.15 K (kcal/mol): -2159.222700987
Atomization free energy at 298.15 K (kcal/mol): -1976.501492822