Molecule SMILES: O=C1NCC11CC2CN12
Rotational constants A, B, C (GHz): 3.00909, 1.59845, 1.29856
Dipole moment mu (Debye): 2.9701
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 996.6291
Zero-point vibrational energy (Hartree): 0.137357
Internal energy at 0 K (Hartree): -417.976963
Internal energy at 298.15 K (Hartree): -417.969415
Enthalpy at 298.15 K (Hartree): -417.96847
Free energy at 298.15 K (Hartree): -418.009016
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1670.3323216141
Atomization energy at 298.15 K (kcal/mol): -1680.705045384
Atomization enthalpy at 298.15 K (kcal/mol): -1690.187333883
Atomization free energy at 298.15 K (kcal/mol): -1553.945717348