Molecule SMILES: NC12CN=C3NC1C23
Rotational constants A, B, C (GHz): 3.88025, 2.4812, 1.80848
Dipole moment mu (Debye): 3.4679
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 729.1758
Zero-point vibrational energy (Hartree): 0.119446
Internal energy at 0 K (Hartree): -358.690752
Internal energy at 298.15 K (Hartree): -358.684396
Enthalpy at 298.15 K (Hartree): -358.683452
Free energy at 298.15 K (Hartree): -358.720637
Heat capacity at 298.15 K (cal/mol K): 25.991
Atomization energy at 0 K (kcal/mol): -1382.652075582
Atomization energy at 298.15 K (kcal/mol): -1391.995057083
Atomization enthalpy at 298.15 K (kcal/mol): -1400.29260859
Atomization free energy at 298.15 K (kcal/mol): -1280.665547848