Molecule SMILES: CN1C2C=CNC(=O)C12
Rotational constants A, B, C (GHz): 2.37141, 1.84259, 1.40709
Dipole moment mu (Debye): 3.5619
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 970.732
Zero-point vibrational energy (Hartree): 0.137973
Internal energy at 0 K (Hartree): -418.02301
Internal energy at 298.15 K (Hartree): -418.01534
Enthalpy at 298.15 K (Hartree): -418.014396
Free energy at 298.15 K (Hartree): -418.055018
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1699.227228537
Atomization energy at 298.15 K (kcal/mol): -1709.523396209
Atomization enthalpy at 298.15 K (kcal/mol): -1719.006312217
Atomization free energy at 298.15 K (kcal/mol): -1582.812386366