Molecule SMILES: COC1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.62769, 1.00667, 0.89733
Dipole moment mu (Debye): 2.2927
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1323.1301
Zero-point vibrational energy (Hartree): 0.159267
Internal energy at 0 K (Hartree): -422.975778
Internal energy at 298.15 K (Hartree): -422.967532
Enthalpy at 298.15 K (Hartree): -422.966588
Free energy at 298.15 K (Hartree): -423.008899
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1830.121213374
Atomization energy at 298.15 K (kcal/mol): -1841.8336688591
Atomization enthalpy at 298.15 K (kcal/mol): -1852.502576877
Atomization free energy at 298.15 K (kcal/mol): -1701.394017114