Molecule SMILES: c1cncnc1NC=O
Rotational constants A, B, C (GHz): 4.56662, 1.14271, 0.914
Dipole moment mu (Debye): 4.9998
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1179.6365
Zero-point vibrational energy (Hartree): 0.103674
Internal energy at 0 K (Hartree): -432.942331
Internal energy at 298.15 K (Hartree): -432.935052
Enthalpy at 298.15 K (Hartree): -432.934108
Free energy at 298.15 K (Hartree): -432.975112
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1500.338878496
Atomization energy at 298.15 K (kcal/mol): -1508.214116446
Atomization enthalpy at 298.15 K (kcal/mol): -1515.918044439
Atomization free energy at 298.15 K (kcal/mol): -1404.157436521