Molecule SMILES: C1NC1C1=NOC=C1
Rotational constants A, B, C (GHz): 6.27816, 1.41069, 1.255
Dipole moment mu (Debye): 2.2809
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 934.7158
Zero-point vibrational energy (Hartree): 0.109153
Internal energy at 0 K (Hartree): -378.685005
Internal energy at 298.15 K (Hartree): -378.678558
Enthalpy at 298.15 K (Hartree): -378.677614
Free energy at 298.15 K (Hartree): -378.716182
Heat capacity at 298.15 K (cal/mol K): 23.84
Atomization energy at 0 K (kcal/mol): -1391.316719854
Atomization energy at 298.15 K (kcal/mol): -1399.714045292
Atomization enthalpy at 298.15 K (kcal/mol): -1407.418600794
Atomization free energy at 298.15 K (kcal/mol): -1296.878497881