Molecule SMILES: CC(C)C1(CC=O)CO1
Rotational constants A, B, C (GHz): 3.10308, 0.97557, 0.86258
Dipole moment mu (Debye): 2.7954
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1420.5903
Zero-point vibrational energy (Hartree): 0.179078
Internal energy at 0 K (Hartree): -424.219215
Internal energy at 298.15 K (Hartree): -424.209
Enthalpy at 298.15 K (Hartree): -424.208056
Free energy at 298.15 K (Hartree): -424.255025
Heat capacity at 298.15 K (cal/mol K): 36.956
Atomization energy at 0 K (kcal/mol): -1982.5375018931
Atomization energy at 298.15 K (kcal/mol): -1994.7914976451
Atomization enthalpy at 298.15 K (kcal/mol): -2006.646397673
Atomization free energy at 298.15 K (kcal/mol): -1842.1267155621