Molecule SMILES: CC1(C)CC(O)C1C=O
Rotational constants A, B, C (GHz): 1.81684, 1.67873, 1.16203
Dipole moment mu (Debye): 2.4186
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1173.8635
Zero-point vibrational energy (Hartree): 0.179204
Internal energy at 0 K (Hartree): -424.226123
Internal energy at 298.15 K (Hartree): -424.216023
Enthalpy at 298.15 K (Hartree): -424.215079
Free energy at 298.15 K (Hartree): -424.261074
Heat capacity at 298.15 K (cal/mol K): 37.367
Atomization energy at 0 K (kcal/mol): -1986.872334065
Atomization energy at 298.15 K (kcal/mol): -1999.1984933521
Atomization enthalpy at 298.15 K (kcal/mol): -2011.05339338
Atomization free energy at 298.15 K (kcal/mol): -1845.9225175031