Molecule SMILES: CC1CC11COCC1C
Rotational constants A, B, C (GHz): 2.2665, 1.4241, 1.09127
Dipole moment mu (Debye): 1.5864
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1243.6242
Zero-point vibrational energy (Hartree): 0.206059
Internal energy at 0 K (Hartree): -388.28787
Internal energy at 298.15 K (Hartree): -388.278542
Enthalpy at 298.15 K (Hartree): -388.277598
Free energy at 298.15 K (Hartree): -388.322156
Heat capacity at 298.15 K (cal/mol K): 35.775
Atomization energy at 0 K (kcal/mol): -2161.952365137
Atomization energy at 298.15 K (kcal/mol): -2176.5406943691
Atomization enthalpy at 298.15 K (kcal/mol): -2189.581586407
Atomization free energy at 298.15 K (kcal/mol): -2007.4703169901