Molecule SMILES: OC1CC1C1COCO1
Rotational constants A, B, C (GHz): 3.45707, 1.17352, 1.02076
Dipole moment mu (Debye): 2.1636
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1194.7496
Zero-point vibrational energy (Hartree): 0.160099
Internal energy at 0 K (Hartree): -460.135942
Internal energy at 298.15 K (Hartree): -460.127628
Enthalpy at 298.15 K (Hartree): -460.126684
Free energy at 298.15 K (Hartree): -460.169572
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1793.9497120871
Atomization energy at 298.15 K (kcal/mol): -1805.6188694511
Atomization enthalpy at 298.15 K (kcal/mol): -1816.2877774691
Atomization free energy at 298.15 K (kcal/mol): -1665.2858942361