Molecule SMILES: OC1CC(O)C2CC1C2
Rotational constants A, B, C (GHz): 2.36956, 1.55265, 1.16829
Dipole moment mu (Debye): 1.6771
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1119.259
Zero-point vibrational energy (Hartree): 0.184716
Internal energy at 0 K (Hartree): -424.218569
Internal energy at 298.15 K (Hartree): -424.210414
Enthalpy at 298.15 K (Hartree): -424.20947
Free energy at 298.15 K (Hartree): -424.250825
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1982.1321310791
Atomization energy at 298.15 K (kcal/mol): -1995.678795371
Atomization enthalpy at 298.15 K (kcal/mol): -2007.533695399
Atomization free energy at 298.15 K (kcal/mol): -1839.491177762