Molecule SMILES: OCC12CCC1=CCO2
Rotational constants A, B, C (GHz): 2.39593, 1.722, 1.20587
Dipole moment mu (Debye): 2.2965
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1070.0586
Zero-point vibrational energy (Hartree): 0.159822
Internal energy at 0 K (Hartree): -422.992428
Internal energy at 298.15 K (Hartree): -422.984325
Enthalpy at 298.15 K (Hartree): -422.983381
Free energy at 298.15 K (Hartree): -423.025056
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1840.5692382241
Atomization energy at 298.15 K (kcal/mol): -1852.371427496
Atomization enthalpy at 298.15 K (kcal/mol): -1863.040335514
Atomization free energy at 298.15 K (kcal/mol): -1711.532680027