Molecule SMILES: OCC1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.68194, 1.30912, 1.25406
Dipole moment mu (Debye): 1.2917
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1165.1113
Zero-point vibrational energy (Hartree): 0.209673
Internal energy at 0 K (Hartree): -388.309623
Internal energy at 298.15 K (Hartree): -388.301428
Enthalpy at 298.15 K (Hartree): -388.300484
Free energy at 298.15 K (Hartree): -388.342263
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -2175.602568414
Atomization energy at 298.15 K (kcal/mol): -2190.901865343
Atomization enthalpy at 298.15 K (kcal/mol): -2203.942757381
Atomization free energy at 298.15 K (kcal/mol): -2020.0876404531