Molecule SMILES: CC1CC(=O)C(O)C1C
Rotational constants A, B, C (GHz): 2.44175, 1.41363, 1.07068
Dipole moment mu (Debye): 2.7451
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1200.5684
Zero-point vibrational energy (Hartree): 0.181633
Internal energy at 0 K (Hartree): -424.266868
Internal energy at 298.15 K (Hartree): -424.257518
Enthalpy at 298.15 K (Hartree): -424.256574
Free energy at 298.15 K (Hartree): -424.300537
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -2012.4401882701
Atomization energy at 298.15 K (kcal/mol): -2025.236979307
Atomization enthalpy at 298.15 K (kcal/mol): -2037.0918793351
Atomization free energy at 298.15 K (kcal/mol): -1870.68590517