Molecule SMILES: CN=C1OCC1N1CC1
Rotational constants A, B, C (GHz): 2.53799, 1.38143, 1.02627
Dipole moment mu (Debye): 0.7058
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1214.0392
Zero-point vibrational energy (Hartree): 0.159045
Internal energy at 0 K (Hartree): -419.161856
Internal energy at 298.15 K (Hartree): -419.152842
Enthalpy at 298.15 K (Hartree): -419.151898
Free energy at 298.15 K (Hartree): -419.196424
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1786.011723237
Atomization energy at 298.15 K (kcal/mol): -1797.241624301
Atomization enthalpy at 298.15 K (kcal/mol): -1807.910532319
Atomization free energy at 298.15 K (kcal/mol): -1657.832342334