Molecule SMILES: CC1(C)C(O)C1CC=O
Rotational constants A, B, C (GHz): 2.88924, 1.08749, 1.0116
Dipole moment mu (Debye): 2.8603
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1301.5257
Zero-point vibrational energy (Hartree): 0.179522
Internal energy at 0 K (Hartree): -424.228019
Internal energy at 298.15 K (Hartree): -424.217891
Enthalpy at 298.15 K (Hartree): -424.216947
Free energy at 298.15 K (Hartree): -424.262862
Heat capacity at 298.15 K (cal/mol K): 37.323
Atomization energy at 0 K (kcal/mol): -1988.0620911291
Atomization energy at 298.15 K (kcal/mol): -2000.370680164
Atomization enthalpy at 298.15 K (kcal/mol): -2012.225580192
Atomization free energy at 298.15 K (kcal/mol): -1847.044503595