Molecule SMILES: OCC1=CCC2CC1C2
Rotational constants A, B, C (GHz): 3.35536, 1.20939, 1.04262
Dipole moment mu (Debye): 1.4104
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1221.8196
Zero-point vibrational energy (Hartree): 0.184645
Internal energy at 0 K (Hartree): -387.084215
Internal energy at 298.15 K (Hartree): -387.07609
Enthalpy at 298.15 K (Hartree): -387.075146
Free energy at 298.15 K (Hartree): -387.116836
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -2034.499639656
Atomization energy at 298.15 K (kcal/mol): -2048.0657567271
Atomization enthalpy at 298.15 K (kcal/mol): -2059.920656755
Atomization free energy at 298.15 K (kcal/mol): -1892.343750796