Molecule SMILES: CN=C1CC2NC2CO1
Rotational constants A, B, C (GHz): 4.08266, 1.1557, 0.97011
Dipole moment mu (Debye): 3.1355
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1236.6543
Zero-point vibrational energy (Hartree): 0.160864
Internal energy at 0 K (Hartree): -419.191383
Internal energy at 298.15 K (Hartree): -419.183044
Enthalpy at 298.15 K (Hartree): -419.1821
Free energy at 298.15 K (Hartree): -419.225036
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1804.54018148
Atomization energy at 298.15 K (kcal/mol): -1816.193651119
Atomization enthalpy at 298.15 K (kcal/mol): -1826.862559137
Atomization free energy at 298.15 K (kcal/mol): -1675.786629842