Molecule SMILES: CC1CCOC1CO
Rotational constants A, B, C (GHz): 3.19948, 1.60911, 1.23838
Dipole moment mu (Debye): 2.6164
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1037.0171
Zero-point vibrational energy (Hartree): 0.177733
Internal energy at 0 K (Hartree): -386.145923
Internal energy at 298.15 K (Hartree): -386.137286
Enthalpy at 298.15 K (Hartree): -386.136342
Free energy at 298.15 K (Hartree): -386.179715
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1840.394163213
Atomization energy at 298.15 K (kcal/mol): -1852.7491879141
Atomization enthalpy at 298.15 K (kcal/mol): -1864.011719446
Atomization free energy at 298.15 K (kcal/mol): -1707.844182125