Molecule SMILES: CC1OC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.4134, 1.79912, 1.28778
Dipole moment mu (Debye): 4.5512
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1034.7661
Zero-point vibrational energy (Hartree): 0.161228
Internal energy at 0 K (Hartree): -423.065364
Internal energy at 298.15 K (Hartree): -423.057777
Enthalpy at 298.15 K (Hartree): -423.056833
Free energy at 298.15 K (Hartree): -423.097274
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1886.337234648
Atomization energy at 298.15 K (kcal/mol): -1898.463218564
Atomization enthalpy at 298.15 K (kcal/mol): -1909.132126582
Atomization free energy at 298.15 K (kcal/mol): -1756.850124989