Molecule SMILES: CC1OCC2=CCCC12
Rotational constants A, B, C (GHz): 2.754, 1.55089, 1.18095
Dipole moment mu (Debye): 1.4525
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1116.6633
Zero-point vibrational energy (Hartree): 0.184806
Internal energy at 0 K (Hartree): -387.108263
Internal energy at 298.15 K (Hartree): -387.100258
Enthalpy at 298.15 K (Hartree): -387.099314
Free energy at 298.15 K (Hartree): -387.140724
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -2049.5899760881
Atomization energy at 298.15 K (kcal/mol): -2063.231394239
Atomization enthalpy at 298.15 K (kcal/mol): -2075.086294267
Atomization free energy at 298.15 K (kcal/mol): -1907.333685788