Molecule SMILES: COCC1OCC=C1C
Rotational constants A, B, C (GHz): 2.87266, 1.09217, 0.84759
Dipole moment mu (Debye): 1.2997
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1416.2563
Zero-point vibrational energy (Hartree): 0.181122
Internal energy at 0 K (Hartree): -424.223299
Internal energy at 298.15 K (Hartree): -424.213474
Enthalpy at 298.15 K (Hartree): -424.21253
Free energy at 298.15 K (Hartree): -424.258565
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -1985.1002486491
Atomization energy at 298.15 K (kcal/mol): -1997.5989729111
Atomization enthalpy at 298.15 K (kcal/mol): -2009.453872939
Atomization free energy at 298.15 K (kcal/mol): -1844.348097422