Molecule SMILES: C1C2COC3C=CCC123
Rotational constants A, B, C (GHz): 2.78767, 1.90904, 1.3938
Dipole moment mu (Debye): 1.7187
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 965.7182
Zero-point vibrational energy (Hartree): 0.162173
Internal energy at 0 K (Hartree): -385.893117
Internal energy at 298.15 K (Hartree): -385.886217
Enthalpy at 298.15 K (Hartree): -385.885273
Free energy at 298.15 K (Hartree): -385.924137
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1914.9265446881
Atomization energy at 298.15 K (kcal/mol): -1927.484254796
Atomization enthalpy at 298.15 K (kcal/mol): -1938.153162814
Atomization free energy at 298.15 K (kcal/mol): -1785.136975691