Molecule SMILES: OCC1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.04489, 1.24474, 0.98094
Dipole moment mu (Debye): 1.2997
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1250.3379
Zero-point vibrational energy (Hartree): 0.184312
Internal energy at 0 K (Hartree): -387.087628
Internal energy at 298.15 K (Hartree): -387.07916
Enthalpy at 298.15 K (Hartree): -387.078216
Free energy at 298.15 K (Hartree): -387.12064
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -2036.641327873
Atomization energy at 298.15 K (kcal/mol): -2049.992209357
Atomization enthalpy at 298.15 K (kcal/mol): -2061.847109385
Atomization free energy at 298.15 K (kcal/mol): -1894.7307950321