Molecule SMILES: CN1CC1CNC(N)=O
Rotational constants A, B, C (GHz): 3.17793, 0.96989, 0.87083
Dipole moment mu (Debye): 3.1498
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1396.1792
Zero-point vibrational energy (Hartree): 0.170943
Internal energy at 0 K (Hartree): -436.46966
Internal energy at 298.15 K (Hartree): -436.459727
Enthalpy at 298.15 K (Hartree): -436.458782
Free energy at 298.15 K (Hartree): -436.505375
Heat capacity at 298.15 K (cal/mol K): 36.205
Atomization energy at 0 K (kcal/mol): -1830.214712215
Atomization energy at 298.15 K (kcal/mol): -1841.755857743
Atomization enthalpy at 298.15 K (kcal/mol): -1853.017134257
Atomization free energy at 298.15 K (kcal/mol): -1695.76149633