Molecule SMILES: OCC1=CC2CC1C2
Rotational constants A, B, C (GHz): 4.93291, 1.42808, 1.34315
Dipole moment mu (Debye): 1.5242
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 975.4394
Zero-point vibrational energy (Hartree): 0.155054
Internal energy at 0 K (Hartree): -347.763645
Internal energy at 298.15 K (Hartree): -347.756437
Enthalpy at 298.15 K (Hartree): -347.755493
Free energy at 298.15 K (Hartree): -347.795266
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1737.529750388
Atomization energy at 298.15 K (kcal/mol): -1749.005007471
Atomization enthalpy at 298.15 K (kcal/mol): -1759.081546993
Atomization free energy at 298.15 K (kcal/mol): -1617.244432705