Molecule SMILES: CC1CC2CC(O)C2O1
Rotational constants A, B, C (GHz): 2.31387, 1.67296, 1.37352
Dipole moment mu (Debye): 2.4545
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1060.2133
Zero-point vibrational energy (Hartree): 0.183323
Internal energy at 0 K (Hartree): -424.219944
Internal energy at 298.15 K (Hartree): -424.211406
Enthalpy at 298.15 K (Hartree): -424.210462
Free energy at 298.15 K (Hartree): -424.252929
Heat capacity at 298.15 K (cal/mol K): 33.339
Atomization energy at 0 K (kcal/mol): -1982.9949559541
Atomization energy at 298.15 K (kcal/mol): -1996.3012842991
Atomization enthalpy at 298.15 K (kcal/mol): -2008.156184327
Atomization free energy at 298.15 K (kcal/mol): -1840.8114566981