Molecule SMILES: C1CC1C1C2CCOC12
Rotational constants A, B, C (GHz): 3.34114, 1.13298, 1.09254
Dipole moment mu (Debye): 1.3979
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1235.812
Zero-point vibrational energy (Hartree): 0.184398
Internal energy at 0 K (Hartree): -387.059648
Internal energy at 298.15 K (Hartree): -387.051584
Enthalpy at 298.15 K (Hartree): -387.05064
Free energy at 298.15 K (Hartree): -387.092923
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -2019.083626053
Atomization energy at 298.15 K (kcal/mol): -2032.6880211731
Atomization enthalpy at 298.15 K (kcal/mol): -2044.542921201
Atomization free energy at 298.15 K (kcal/mol): -1877.3381280791