Molecule SMILES: OC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.6725, 3.11095, 2.26834
Dipole moment mu (Debye): 2.2301
Isotropic polarizability alpha (Bohr^3): 55.6
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 631.0059
Zero-point vibrational energy (Hartree): 0.125628
Internal energy at 0 K (Hartree): -345.616998
Internal energy at 298.15 K (Hartree): -345.610505
Enthalpy at 298.15 K (Hartree): -345.609561
Free energy at 298.15 K (Hartree): -345.647062
Heat capacity at 298.15 K (cal/mol K): 25.03
Atomization energy at 0 K (kcal/mol): -1413.0222561641
Atomization energy at 298.15 K (kcal/mol): -1422.279268932
Atomization enthalpy at 298.15 K (kcal/mol): -1430.577447948
Atomization free energy at 298.15 K (kcal/mol): -1314.0019634731