Molecule SMILES: CC1=CC(=O)CC1(C)O
Rotational constants A, B, C (GHz): 2.44812, 1.39852, 1.0979
Dipole moment mu (Debye): 4.6837
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1169.9206
Zero-point vibrational energy (Hartree): 0.157135
Internal energy at 0 K (Hartree): -423.074143
Internal energy at 298.15 K (Hartree): -423.064764
Enthalpy at 298.15 K (Hartree): -423.063819
Free energy at 298.15 K (Hartree): -423.108062
Heat capacity at 298.15 K (cal/mol K): 35.27
Atomization energy at 0 K (kcal/mol): -1891.8461361591
Atomization energy at 298.15 K (kcal/mol): -1902.8476239471
Atomization enthalpy at 298.15 K (kcal/mol): -1913.5159044561
Atomization free energy at 298.15 K (kcal/mol): -1763.619692081