Molecule SMILES: CC1(C)CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.39139, 1.37544, 1.09859
Dipole moment mu (Debye): 2.4759
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1191.7754
Zero-point vibrational energy (Hartree): 0.180581
Internal energy at 0 K (Hartree): -424.266264
Internal energy at 298.15 K (Hartree): -424.256694
Enthalpy at 298.15 K (Hartree): -424.25575
Free energy at 298.15 K (Hartree): -424.30013
Heat capacity at 298.15 K (cal/mol K): 36.828
Atomization energy at 0 K (kcal/mol): -2012.061172834
Atomization energy at 298.15 K (kcal/mol): -2024.719911891
Atomization enthalpy at 298.15 K (kcal/mol): -2036.574811919
Atomization free energy at 298.15 K (kcal/mol): -1870.4305090071