Molecule SMILES: CC1CCOC1C1CO1
Rotational constants A, B, C (GHz): 2.2556, 1.62426, 1.21237
Dipole moment mu (Debye): 1.3202
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1125.5192
Zero-point vibrational energy (Hartree): 0.183297
Internal energy at 0 K (Hartree): -424.211822
Internal energy at 298.15 K (Hartree): -424.203099
Enthalpy at 298.15 K (Hartree): -424.202155
Free energy at 298.15 K (Hartree): -424.245602
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1977.8983278561
Atomization energy at 298.15 K (kcal/mol): -1991.088567036
Atomization enthalpy at 298.15 K (kcal/mol): -2002.943467064
Atomization free energy at 298.15 K (kcal/mol): -1836.213698255