Molecule SMILES: CN1CC1C1COC=N1
Rotational constants A, B, C (GHz): 3.84714, 1.06704, 0.91324
Dipole moment mu (Debye): 1.3634
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1288.8216
Zero-point vibrational energy (Hartree): 0.160281
Internal energy at 0 K (Hartree): -419.180757
Internal energy at 298.15 K (Hartree): -419.172255
Enthalpy at 298.15 K (Hartree): -419.171311
Free energy at 298.15 K (Hartree): -419.214978
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1797.8722708461
Atomization energy at 298.15 K (kcal/mol): -1809.4234565181
Atomization enthalpy at 298.15 K (kcal/mol): -1820.092364536
Atomization free energy at 298.15 K (kcal/mol): -1669.47514432