Molecule SMILES: OC1C2CC1(O2)C1CC1
Rotational constants A, B, C (GHz): 2.83564, 1.39254, 1.14629
Dipole moment mu (Debye): 1.5318
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1126.3193
Zero-point vibrational energy (Hartree): 0.158563
Internal energy at 0 K (Hartree): -422.939889
Internal energy at 298.15 K (Hartree): -422.931664
Enthalpy at 298.15 K (Hartree): -422.93072
Free energy at 298.15 K (Hartree): -422.972998
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1807.6005428731
Atomization energy at 298.15 K (kcal/mol): -1819.3261760471
Atomization enthalpy at 298.15 K (kcal/mol): -1829.995084065
Atomization free energy at 298.15 K (kcal/mol): -1678.865816505