Molecule SMILES: COC1OCC=C1C
Rotational constants A, B, C (GHz): 2.87079, 1.95962, 1.27011
Dipole moment mu (Debye): 0.9273
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 993.1224
Zero-point vibrational energy (Hartree): 0.152841
Internal energy at 0 K (Hartree): -384.945851
Internal energy at 298.15 K (Hartree): -384.93741
Enthalpy at 298.15 K (Hartree): -384.936466
Free energy at 298.15 K (Hartree): -384.978903
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1715.189802479
Atomization energy at 298.15 K (kcal/mol): -1725.890713456
Atomization enthalpy at 298.15 K (kcal/mol): -1735.967252978
Atomization free energy at 298.15 K (kcal/mol): -1595.546426503