Molecule SMILES: CN1C=CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.74082, 1.75017, 1.1706
Dipole moment mu (Debye): 2.8241
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1039.8364
Zero-point vibrational energy (Hartree): 0.138083
Internal energy at 0 K (Hartree): -418.024199
Internal energy at 298.15 K (Hartree): -418.016372
Enthalpy at 298.15 K (Hartree): -418.015428
Free energy at 298.15 K (Hartree): -418.056847
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1699.973336738
Atomization energy at 298.15 K (kcal/mol): -1710.170985497
Atomization enthalpy at 298.15 K (kcal/mol): -1719.653901505
Atomization free energy at 298.15 K (kcal/mol): -1583.960100327