Molecule SMILES: CC1CC1C1OC1C
Rotational constants A, B, C (GHz): 4.18522, 1.2352, 1.06203
Dipole moment mu (Debye): 1.7292
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1184.2698
Zero-point vibrational energy (Hartree): 0.175727
Internal energy at 0 K (Hartree): -348.977576
Internal energy at 298.15 K (Hartree): -348.968736
Enthalpy at 298.15 K (Hartree): -348.967792
Free energy at 298.15 K (Hartree): -349.01148
Heat capacity at 298.15 K (cal/mol K): 32.512
Atomization energy at 0 K (kcal/mol): -1871.4307583531
Atomization energy at 298.15 K (kcal/mol): -1883.659026236
Atomization enthalpy at 298.15 K (kcal/mol): -1894.921557768
Atomization free energy at 298.15 K (kcal/mol): -1739.2070819451