Molecule SMILES: OCCC1CC2CC2C1
Rotational constants A, B, C (GHz): 4.55296, 0.76188, 0.71147
Dipole moment mu (Debye): 1.4969
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1648.2727
Zero-point vibrational energy (Hartree): 0.207066
Internal energy at 0 K (Hartree): -388.28555
Internal energy at 298.15 K (Hartree): -388.276352
Enthalpy at 298.15 K (Hartree): -388.275408
Free energy at 298.15 K (Hartree): -388.320078
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -2160.4965442571
Atomization energy at 298.15 K (kcal/mol): -2175.166449659
Atomization enthalpy at 298.15 K (kcal/mol): -2188.207341697
Atomization free energy at 298.15 K (kcal/mol): -2006.166353288