Molecule SMILES: C1NC11C2C3C1CN23
Rotational constants A, B, C (GHz): 4.80091, 2.00556, 1.8587
Dipole moment mu (Debye): 2.757
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 757.6332
Zero-point vibrational energy (Hartree): 0.132633
Internal energy at 0 K (Hartree): -342.677785
Internal energy at 298.15 K (Hartree): -342.671859
Enthalpy at 298.15 K (Hartree): -342.670915
Free energy at 298.15 K (Hartree): -342.707506
Heat capacity at 298.15 K (cal/mol K): 24.35
Atomization energy at 0 K (kcal/mol): -1523.119337723
Atomization energy at 298.15 K (kcal/mol): -1533.621328347
Atomization enthalpy at 298.15 K (kcal/mol): -1542.511875859
Atomization free energy at 298.15 K (kcal/mol): -1414.652524546