Molecule SMILES: OCC1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.35332, 1.23945, 1.0932
Dipole moment mu (Debye): 1.4265
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1183.4631
Zero-point vibrational energy (Hartree): 0.18491
Internal energy at 0 K (Hartree): -387.079237
Internal energy at 298.15 K (Hartree): -387.071239
Enthalpy at 298.15 K (Hartree): -387.070294
Free energy at 298.15 K (Hartree): -387.1116
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -2031.375899854
Atomization energy at 298.15 K (kcal/mol): -2045.021710568
Atomization enthalpy at 298.15 K (kcal/mol): -2056.875983087
Atomization free energy at 298.15 K (kcal/mol): -1889.058113672