Molecule SMILES: CC1CC1C1COC1C
Rotational constants A, B, C (GHz): 2.91538, 1.0666, 0.86194
Dipole moment mu (Debye): 1.9208
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1429.9969
Zero-point vibrational energy (Hartree): 0.20506
Internal energy at 0 K (Hartree): -388.263872
Internal energy at 298.15 K (Hartree): -388.254018
Enthalpy at 298.15 K (Hartree): -388.253074
Free energy at 298.15 K (Hartree): -388.299946
Heat capacity at 298.15 K (cal/mol K): 36.254
Atomization energy at 0 K (kcal/mol): -2146.8934041551
Atomization energy at 298.15 K (kcal/mol): -2161.1516636531
Atomization enthalpy at 298.15 K (kcal/mol): -2174.192555691
Atomization free energy at 298.15 K (kcal/mol): -1993.5333421