Molecule SMILES: OC1CCC2OCC=C12
Rotational constants A, B, C (GHz): 2.86011, 1.5335, 1.10008
Dipole moment mu (Debye): 0.2675
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1107.9079
Zero-point vibrational energy (Hartree): 0.16102
Internal energy at 0 K (Hartree): -423.030992
Internal energy at 298.15 K (Hartree): -423.023144
Enthalpy at 298.15 K (Hartree): -423.0222
Free energy at 298.15 K (Hartree): -423.063542
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1864.7684953001
Atomization energy at 298.15 K (kcal/mol): -1876.730699367
Atomization enthalpy at 298.15 K (kcal/mol): -1887.399607385
Atomization free energy at 298.15 K (kcal/mol): -1735.6829914011