Molecule SMILES: CC1C(C)C(=O)C1O
Rotational constants A, B, C (GHz): 2.74037, 1.97662, 1.41882
Dipole moment mu (Debye): 2.2959
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 936.5481
Zero-point vibrational energy (Hartree): 0.151825
Internal energy at 0 K (Hartree): -384.95064
Internal energy at 298.15 K (Hartree): -384.941754
Enthalpy at 298.15 K (Hartree): -384.94081
Free energy at 298.15 K (Hartree): -384.983764
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1718.1949430801
Atomization energy at 298.15 K (kcal/mol): -1728.6166125521
Atomization enthalpy at 298.15 K (kcal/mol): -1738.693152074
Atomization free energy at 298.15 K (kcal/mol): -1598.5967477521