Molecule SMILES: OC1CC2OCCC2=C1
Rotational constants A, B, C (GHz): 3.83976, 1.18874, 0.99481
Dipole moment mu (Debye): 2.0305
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1203.5229
Zero-point vibrational energy (Hartree): 0.16115
Internal energy at 0 K (Hartree): -423.034168
Internal energy at 298.15 K (Hartree): -423.026329
Enthalpy at 298.15 K (Hartree): -423.025384
Free energy at 298.15 K (Hartree): -423.066833
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1866.7614638841
Atomization energy at 298.15 K (kcal/mol): -1878.729315532
Atomization enthalpy at 298.15 K (kcal/mol): -1889.397596041
Atomization free energy at 298.15 K (kcal/mol): -1737.74812352