Molecule SMILES: OC1CCN=C1N1CC1
Rotational constants A, B, C (GHz): 2.83172, 1.43763, 1.02648
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1177.0325
Zero-point vibrational energy (Hartree): 0.160346
Internal energy at 0 K (Hartree): -419.188689
Internal energy at 298.15 K (Hartree): -419.180128
Enthalpy at 298.15 K (Hartree): -419.179184
Free energy at 298.15 K (Hartree): -419.222183
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1802.8496722341
Atomization energy at 298.15 K (kcal/mol): -1814.3638348751
Atomization enthalpy at 298.15 K (kcal/mol): -1825.032742893
Atomization free energy at 298.15 K (kcal/mol): -1673.996346665