Molecule SMILES: OCCC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.08213, 0.84352, 0.82206
Dipole moment mu (Debye): 1.3085
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1512.656
Zero-point vibrational energy (Hartree): 0.207981
Internal energy at 0 K (Hartree): -388.276005
Internal energy at 298.15 K (Hartree): -388.267273
Enthalpy at 298.15 K (Hartree): -388.266329
Free energy at 298.15 K (Hartree): -388.309891
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -2154.506970852
Atomization energy at 298.15 K (kcal/mol): -2169.4692954481
Atomization enthalpy at 298.15 K (kcal/mol): -2182.510187486
Atomization free energy at 298.15 K (kcal/mol): -1999.7739191051