Molecule SMILES: OCC1=CCC2CCC12
Rotational constants A, B, C (GHz): 3.02412, 1.23766, 0.9884
Dipole moment mu (Debye): 1.4342
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1256.0976
Zero-point vibrational energy (Hartree): 0.183779
Internal energy at 0 K (Hartree): -387.088937
Internal energy at 298.15 K (Hartree): -387.080368
Enthalpy at 298.15 K (Hartree): -387.079424
Free energy at 298.15 K (Hartree): -387.122466
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -2037.462737154
Atomization energy at 298.15 K (kcal/mol): -2050.750240229
Atomization enthalpy at 298.15 K (kcal/mol): -2062.605140257
Atomization free energy at 298.15 K (kcal/mol): -1895.876626466