Molecule SMILES: OCC1=CC2CCC2C1
Rotational constants A, B, C (GHz): 3.59696, 1.06691, 0.93818
Dipole moment mu (Debye): 1.5302
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1321.9447
Zero-point vibrational energy (Hartree): 0.183793
Internal energy at 0 K (Hartree): -387.089342
Internal energy at 298.15 K (Hartree): -387.080801
Enthalpy at 298.15 K (Hartree): -387.079857
Free energy at 298.15 K (Hartree): -387.122793
Heat capacity at 298.15 K (cal/mol K): 32.756
Atomization energy at 0 K (kcal/mol): -2037.716878299
Atomization energy at 298.15 K (kcal/mol): -2051.0219516261
Atomization enthalpy at 298.15 K (kcal/mol): -2062.876851654
Atomization free energy at 298.15 K (kcal/mol): -1896.0818219091