Molecule SMILES: CC1(C)CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.66878, 1.22193, 1.05059
Dipole moment mu (Debye): 2.8335
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1246.5581
Zero-point vibrational energy (Hartree): 0.181073
Internal energy at 0 K (Hartree): -424.266826
Internal energy at 298.15 K (Hartree): -424.257468
Enthalpy at 298.15 K (Hartree): -424.256524
Free energy at 298.15 K (Hartree): -424.300605
Heat capacity at 298.15 K (cal/mol K): 36.254
Atomization energy at 0 K (kcal/mol): -2012.4138328921
Atomization energy at 298.15 K (kcal/mol): -2025.2056038571
Atomization enthalpy at 298.15 K (kcal/mol): -2037.0605038851
Atomization free energy at 298.15 K (kcal/mol): -1870.7285757821