Molecule SMILES: OCC1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.20831, 1.22345, 1.12797
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1182.5944
Zero-point vibrational energy (Hartree): 0.184724
Internal energy at 0 K (Hartree): -387.079426
Internal energy at 298.15 K (Hartree): -387.071387
Enthalpy at 298.15 K (Hartree): -387.070443
Free energy at 298.15 K (Hartree): -387.11188
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -2031.4944990551
Atomization energy at 298.15 K (kcal/mol): -2045.1145819001
Atomization enthalpy at 298.15 K (kcal/mol): -2056.969481928
Atomization free energy at 298.15 K (kcal/mol): -1889.233816192