Molecule SMILES: CC1(C)CC(C)(O1)C=O
Rotational constants A, B, C (GHz): 2.50734, 1.36586, 1.06756
Dipole moment mu (Debye): 2.0921
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1221.6695
Zero-point vibrational energy (Hartree): 0.178271
Internal energy at 0 K (Hartree): -424.239789
Internal energy at 298.15 K (Hartree): -424.229595
Enthalpy at 298.15 K (Hartree): -424.228651
Free energy at 298.15 K (Hartree): -424.274838
Heat capacity at 298.15 K (cal/mol K): 37.629
Atomization energy at 0 K (kcal/mol): -1995.447872059
Atomization energy at 298.15 K (kcal/mol): -2007.7150455001
Atomization enthalpy at 298.15 K (kcal/mol): -2019.5699455281
Atomization free energy at 298.15 K (kcal/mol): -1854.5595513791