Molecule SMILES: C1NC1C12CC1N=CO2
Rotational constants A, B, C (GHz): 4.20702, 1.27395, 1.13126
Dipole moment mu (Debye): 2.6033
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1082.9295
Zero-point vibrational energy (Hartree): 0.13794
Internal energy at 0 K (Hartree): -417.970872
Internal energy at 298.15 K (Hartree): -417.963624
Enthalpy at 298.15 K (Hartree): -417.96268
Free energy at 298.15 K (Hartree): -418.002884
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1666.510164295
Atomization energy at 298.15 K (kcal/mol): -1677.071140765
Atomization enthalpy at 298.15 K (kcal/mol): -1686.554056773
Atomization free energy at 298.15 K (kcal/mol): -1550.09783216