Molecule SMILES: CC1CN1C1COC1
Rotational constants A, B, C (GHz): 4.40466, 1.33467, 1.13623
Dipole moment mu (Debye): 2.8131
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1085.9663
Zero-point vibrational energy (Hartree): 0.16516
Internal energy at 0 K (Hartree): -365.003936
Internal energy at 298.15 K (Hartree): -364.995729
Enthalpy at 298.15 K (Hartree): -364.994785
Free energy at 298.15 K (Hartree): -365.037365
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1739.367724249
Atomization energy at 298.15 K (kcal/mol): -1751.104025076
Atomization enthalpy at 298.15 K (kcal/mol): -1761.773560603
Atomization free energy at 298.15 K (kcal/mol): -1613.223355033