Molecule SMILES: CC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.88875, 2.58298, 2.39157
Dipole moment mu (Debye): 1.6594
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 656.0419
Zero-point vibrational energy (Hartree): 0.150447
Internal energy at 0 K (Hartree): -309.702591
Internal energy at 298.15 K (Hartree): -309.696621
Enthalpy at 298.15 K (Hartree): -309.695677
Free energy at 298.15 K (Hartree): -309.731993
Heat capacity at 298.15 K (cal/mol K): 24.007
Atomization energy at 0 K (kcal/mol): -1603.06586685
Atomization energy at 298.15 K (kcal/mol): -1614.428799822
Atomization enthalpy at 298.15 K (kcal/mol): -1623.912970848
Atomization free energy at 298.15 K (kcal/mol): -1490.515225101