Molecule SMILES: Cc1cnc2n1cn[nH]2
Rotational constants A, B, C (GHz): 3.38438, 1.73127, 1.1536
Dipole moment mu (Debye): 2.0442
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 997.1173
Zero-point vibrational energy (Hartree): 0.116045
Internal energy at 0 K (Hartree): -413.021947
Internal energy at 298.15 K (Hartree): -413.014836
Enthalpy at 298.15 K (Hartree): -413.013891
Free energy at 298.15 K (Hartree): -413.053365
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1538.027696545
Atomization energy at 298.15 K (kcal/mol): -1546.896908751
Atomization enthalpy at 298.15 K (kcal/mol): -1555.19320524
Atomization free energy at 298.15 K (kcal/mol): -1434.25339567