Molecule SMILES: CC1CC(O)C(=O)C1C
Rotational constants A, B, C (GHz): 2.38094, 1.42383, 0.99604
Dipole moment mu (Debye): 2.777
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1240.9965
Zero-point vibrational energy (Hartree): 0.18194
Internal energy at 0 K (Hartree): -424.265571
Internal energy at 298.15 K (Hartree): -424.256234
Enthalpy at 298.15 K (Hartree): -424.255289
Free energy at 298.15 K (Hartree): -424.299468
Heat capacity at 298.15 K (cal/mol K): 35.704
Atomization energy at 0 K (kcal/mol): -2011.6263090971
Atomization energy at 298.15 K (kcal/mol): -2024.431257751
Atomization enthalpy at 298.15 K (kcal/mol): -2036.2855302701
Atomization free energy at 298.15 K (kcal/mol): -1870.015098049