Molecule SMILES: O=COC1CCC=CC1
Rotational constants A, B, C (GHz): 4.27494, 0.87836, 0.76928
Dipole moment mu (Debye): 4.1487
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1459.6795
Zero-point vibrational energy (Hartree): 0.159955
Internal energy at 0 K (Hartree): -423.070954
Internal energy at 298.15 K (Hartree): -423.062417
Enthalpy at 298.15 K (Hartree): -423.061473
Free energy at 298.15 K (Hartree): -423.105626
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1889.845009958
Atomization energy at 298.15 K (kcal/mol): -1901.374860324
Atomization enthalpy at 298.15 K (kcal/mol): -1912.043768342
Atomization free energy at 298.15 K (kcal/mol): -1762.091080157