Molecule SMILES: CCOC1C2CC1C2=O
Rotational constants A, B, C (GHz): 5.06018, 0.85807, 0.82971
Dipole moment mu (Debye): 3.1056
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1440.5367
Zero-point vibrational energy (Hartree): 0.158363
Internal energy at 0 K (Hartree): -422.983451
Internal energy at 298.15 K (Hartree): -422.974821
Enthalpy at 298.15 K (Hartree): -422.973876
Free energy at 298.15 K (Hartree): -423.017479
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1834.9360899311
Atomization energy at 298.15 K (kcal/mol): -1846.4075819601
Atomization enthalpy at 298.15 K (kcal/mol): -1857.075862469
Atomization free energy at 298.15 K (kcal/mol): -1706.7780443341