Molecule SMILES: O=CC1CCO1
Rotational constants A, B, C (GHz): 9.75537, 2.43167, 2.1475
Dipole moment mu (Debye): 2.8301
Isotropic polarizability alpha (Bohr^3): 46.71
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 575.5626
Zero-point vibrational energy (Hartree): 0.095537
Internal energy at 0 K (Hartree): -306.349558
Internal energy at 298.15 K (Hartree): -306.343561
Enthalpy at 298.15 K (Hartree): -306.342617
Free energy at 298.15 K (Hartree): -306.37988
Heat capacity at 298.15 K (cal/mol K): 19.792
Atomization energy at 0 K (kcal/mol): -1149.391920066
Atomization energy at 298.15 K (kcal/mol): -1156.293891557
Atomization enthalpy at 298.15 K (kcal/mol): -1162.813710067
Atomization free energy at 298.15 K (kcal/mol): -1073.031604874