Molecule SMILES: CC1CC2CCC2O1
Rotational constants A, B, C (GHz): 3.18068, 1.92893, 1.82599
Dipole moment mu (Debye): 1.3872
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 870.6075
Zero-point vibrational energy (Hartree): 0.178869
Internal energy at 0 K (Hartree): -349.007226
Internal energy at 298.15 K (Hartree): -348.999859
Enthalpy at 298.15 K (Hartree): -348.998915
Free energy at 298.15 K (Hartree): -349.03877
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1890.0364002031
Atomization energy at 298.15 K (kcal/mol): -1903.1889888431
Atomization enthalpy at 298.15 K (kcal/mol): -1914.451520375
Atomization free energy at 298.15 K (kcal/mol): -1756.3318025551