Molecule SMILES: CCCC1C2OCC12O
Rotational constants A, B, C (GHz): 3.23178, 0.90232, 0.81184
Dipole moment mu (Debye): 1.1194
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1513.5151
Zero-point vibrational energy (Hartree): 0.181038
Internal energy at 0 K (Hartree): -424.178252
Internal energy at 298.15 K (Hartree): -424.168779
Enthalpy at 298.15 K (Hartree): -424.167835
Free energy at 298.15 K (Hartree): -424.21298
Heat capacity at 298.15 K (cal/mol K): 35.375
Atomization energy at 0 K (kcal/mol): -1956.8328507261
Atomization energy at 298.15 K (kcal/mol): -1969.552458156
Atomization enthalpy at 298.15 K (kcal/mol): -1981.4073581841
Atomization free energy at 298.15 K (kcal/mol): -1815.7430996571