Molecule SMILES: CC1OC1C1CCO1
Rotational constants A, B, C (GHz): 3.94815, 1.60461, 1.37922
Dipole moment mu (Debye): 1.6129
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 958.9999
Zero-point vibrational energy (Hartree): 0.153285
Internal energy at 0 K (Hartree): -384.900161
Internal energy at 298.15 K (Hartree): -384.892162
Enthalpy at 298.15 K (Hartree): -384.891217
Free energy at 298.15 K (Hartree): -384.93318
Heat capacity at 298.15 K (cal/mol K): 28.865
Atomization energy at 0 K (kcal/mol): -1686.5189162691
Atomization energy at 298.15 K (kcal/mol): -1697.497186224
Atomization enthalpy at 298.15 K (kcal/mol): -1707.573098237
Atomization free energy at 298.15 K (kcal/mol): -1566.854832496