Molecule SMILES: CC1NC2C1=CNC2=O
Rotational constants A, B, C (GHz): 3.82093, 1.26218, 1.03096
Dipole moment mu (Debye): 3.8455
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1148.6444
Zero-point vibrational energy (Hartree): 0.137546
Internal energy at 0 K (Hartree): -417.995724
Internal energy at 298.15 K (Hartree): -417.987939
Enthalpy at 298.15 K (Hartree): -417.986995
Free energy at 298.15 K (Hartree): -418.027976
Heat capacity at 298.15 K (cal/mol K): 30.024
Atomization energy at 0 K (kcal/mol): -1682.105017963
Atomization energy at 298.15 K (kcal/mol): -1692.3290221
Atomization enthalpy at 298.15 K (kcal/mol): -1701.811938108
Atomization free energy at 298.15 K (kcal/mol): -1565.8432879881