Molecule SMILES: c1cnc-2oncnc12
Rotational constants A, B, C (GHz): 4.00383, 1.81281, 1.24783
Dipole moment mu (Debye): 2.2446
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.1212
HOMO-LUMO gap (Hartree): 0.1336
Electronic spatial extent r2 (Bohr^2): 887.33
Zero-point vibrational energy (Hartree): 0.080195
Internal energy at 0 K (Hartree): -431.648301
Internal energy at 298.15 K (Hartree): -431.642516
Enthalpy at 298.15 K (Hartree): -431.641571
Free energy at 298.15 K (Hartree): -431.678395
Heat capacity at 298.15 K (cal/mol K): 22.727
Atomization energy at 0 K (kcal/mol): -1316.17502714
Atomization energy at 298.15 K (kcal/mol): -1323.210658048
Atomization enthalpy at 298.15 K (kcal/mol): -1329.727966522
Atomization free energy at 298.15 K (kcal/mol): -1231.678430254