Molecule SMILES: O=CNC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.02952, 1.09216, 0.97129
Dipole moment mu (Debye): 3.8959
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1209.8293
Zero-point vibrational energy (Hartree): 0.138167
Internal energy at 0 K (Hartree): -418.008992
Internal energy at 298.15 K (Hartree): -418.0013
Enthalpy at 298.15 K (Hartree): -418.000356
Free energy at 298.15 K (Hartree): -418.042127
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1690.430807375
Atomization energy at 298.15 K (kcal/mol): -1700.713169849
Atomization enthalpy at 298.15 K (kcal/mol): -1710.196085857
Atomization free energy at 298.15 K (kcal/mol): -1574.723167847