Molecule SMILES: OC1COC11CCC=C1
Rotational constants A, B, C (GHz): 2.85039, 1.39955, 1.21302
Dipole moment mu (Debye): 2.2422
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1102.376
Zero-point vibrational energy (Hartree): 0.159463
Internal energy at 0 K (Hartree): -423.016241
Internal energy at 298.15 K (Hartree): -423.007834
Enthalpy at 298.15 K (Hartree): -423.00689
Free energy at 298.15 K (Hartree): -423.049845
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1855.512110041
Atomization energy at 298.15 K (kcal/mol): -1867.123536577
Atomization enthalpy at 298.15 K (kcal/mol): -1877.792444595
Atomization free energy at 298.15 K (kcal/mol): -1727.088000628