Molecule SMILES: CC1(C)CC(=O)C1O
Rotational constants A, B, C (GHz): 2.89519, 1.81088, 1.50826
Dipole moment mu (Debye): 2.2614
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 926.2964
Zero-point vibrational energy (Hartree): 0.151013
Internal energy at 0 K (Hartree): -384.952233
Internal energy at 298.15 K (Hartree): -384.943402
Enthalpy at 298.15 K (Hartree): -384.942458
Free energy at 298.15 K (Hartree): -384.985023
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1719.194564917
Atomization energy at 298.15 K (kcal/mol): -1729.6507473841
Atomization enthalpy at 298.15 K (kcal/mol): -1739.727286906
Atomization free energy at 298.15 K (kcal/mol): -1599.3867815831