Molecule SMILES: CC1CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.56737, 1.58449, 1.1776
Dipole moment mu (Debye): 2.8228
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1026.7457
Zero-point vibrational energy (Hartree): 0.153445
Internal energy at 0 K (Hartree): -384.978438
Internal energy at 298.15 K (Hartree): -384.970437
Enthalpy at 298.15 K (Hartree): -384.969493
Free energy at 298.15 K (Hartree): -385.01072
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1735.638438262
Atomization energy at 298.15 K (kcal/mol): -1746.6154531991
Atomization enthalpy at 298.15 K (kcal/mol): -1756.691992721
Atomization free energy at 298.15 K (kcal/mol): -1615.511880356