Molecule SMILES: O=CC1OC1C1CCC1
Rotational constants A, B, C (GHz): 3.10416, 1.04878, 0.93062
Dipole moment mu (Debye): 3.0341
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1321.9884
Zero-point vibrational energy (Hartree): 0.158183
Internal energy at 0 K (Hartree): -422.997936
Internal energy at 298.15 K (Hartree): -422.989228
Enthalpy at 298.15 K (Hartree): -422.988283
Free energy at 298.15 K (Hartree): -423.03226
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1844.025557796
Atomization energy at 298.15 K (kcal/mol): -1855.448104123
Atomization enthalpy at 298.15 K (kcal/mol): -1866.116384632
Atomization free energy at 298.15 K (kcal/mol): -1716.053254863