Molecule SMILES: CC1=NC2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.62269, 2.1408, 1.44733
Dipole moment mu (Debye): 2.581
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 894.9411
Zero-point vibrational energy (Hartree): 0.113251
Internal energy at 0 K (Hartree): -416.794293
Internal energy at 298.15 K (Hartree): -416.787375
Enthalpy at 298.15 K (Hartree): -416.78643
Free energy at 298.15 K (Hartree): -416.825562
Heat capacity at 298.15 K (cal/mol K): 26.916
Atomization energy at 0 K (kcal/mol): -1556.047872498
Atomization energy at 298.15 K (kcal/mol): -1565.0388214501
Atomization enthalpy at 298.15 K (kcal/mol): -1573.335117939
Atomization free energy at 298.15 K (kcal/mol): -1452.540262948