Molecule SMILES: CC1=C2CCC2OCC1
Rotational constants A, B, C (GHz): 2.16004, 1.85492, 1.09657
Dipole moment mu (Debye): 1.4196
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1155.3191
Zero-point vibrational energy (Hartree): 0.183804
Internal energy at 0 K (Hartree): -387.08741
Internal energy at 298.15 K (Hartree): -387.07909
Enthalpy at 298.15 K (Hartree): -387.078146
Free energy at 298.15 K (Hartree): -387.120042
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -2036.504530911
Atomization energy at 298.15 K (kcal/mol): -2049.9482837271
Atomization enthalpy at 298.15 K (kcal/mol): -2061.803183755
Atomization free energy at 298.15 K (kcal/mol): -1894.3555446501