Molecule SMILES: c1cnc(=O)cnc1N
Rotational constants A, B, C (GHz): 3.19094, 1.45663, 1.10425
Dipole moment mu (Debye): 6.2057
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1048.4165
Zero-point vibrational energy (Hartree): 0.102326
Internal energy at 0 K (Hartree): -432.903058
Internal energy at 298.15 K (Hartree): -432.895514
Enthalpy at 298.15 K (Hartree): -432.89457
Free energy at 298.15 K (Hartree): -432.935106
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1475.694717539
Atomization energy at 298.15 K (kcal/mol): -1483.403665604
Atomization enthalpy at 298.15 K (kcal/mol): -1491.107593597
Atomization free energy at 298.15 K (kcal/mol): -1379.053311467