Molecule SMILES: OC1C2(O)CC2C11CC1
Rotational constants A, B, C (GHz): 2.71609, 1.42547, 1.21386
Dipole moment mu (Debye): 1.3233
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1099.599
Zero-point vibrational energy (Hartree): 0.15771
Internal energy at 0 K (Hartree): -422.971111
Internal energy at 298.15 K (Hartree): -422.962316
Enthalpy at 298.15 K (Hartree): -422.961372
Free energy at 298.15 K (Hartree): -423.004088
Heat capacity at 298.15 K (cal/mol K): 34.203
Atomization energy at 0 K (kcal/mol): -1827.1926288711
Atomization energy at 298.15 K (kcal/mol): -1838.560581915
Atomization enthalpy at 298.15 K (kcal/mol): -1849.229489933
Atomization free energy at 298.15 K (kcal/mol): -1698.3750713151