Molecule SMILES: CC1CC(C1)C1COC1
Rotational constants A, B, C (GHz): 4.85835, 0.80639, 0.74264
Dipole moment mu (Debye): 2.0514
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1600.0297
Zero-point vibrational energy (Hartree): 0.206071
Internal energy at 0 K (Hartree): -388.260773
Internal energy at 298.15 K (Hartree): -388.251421
Enthalpy at 298.15 K (Hartree): -388.250477
Free energy at 298.15 K (Hartree): -388.296268
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -2144.948753764
Atomization energy at 298.15 K (kcal/mol): -2159.5220227801
Atomization enthalpy at 298.15 K (kcal/mol): -2172.562914818
Atomization free energy at 298.15 K (kcal/mol): -1991.2253639981