Molecule SMILES: CN=C1OCC11CCN1
Rotational constants A, B, C (GHz): 2.86063, 1.29148, 1.04291
Dipole moment mu (Debye): 0.9923
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1217.512
Zero-point vibrational energy (Hartree): 0.159835
Internal energy at 0 K (Hartree): -419.176479
Internal energy at 298.15 K (Hartree): -419.167614
Enthalpy at 298.15 K (Hartree): -419.16667
Free energy at 298.15 K (Hartree): -419.210652
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1795.187787344
Atomization energy at 298.15 K (kcal/mol): -1806.511187249
Atomization enthalpy at 298.15 K (kcal/mol): -1817.180095267
Atomization free energy at 298.15 K (kcal/mol): -1666.760540386