Molecule SMILES: C1Cc2c(nn[nH]2)NC1
Rotational constants A, B, C (GHz): 3.46385, 1.57429, 1.12788
Dipole moment mu (Debye): 5.049
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1041.422
Zero-point vibrational energy (Hartree): 0.140908
Internal energy at 0 K (Hartree): -414.197518
Internal energy at 298.15 K (Hartree): -414.190551
Enthalpy at 298.15 K (Hartree): -414.189606
Free energy at 298.15 K (Hartree): -414.228817
Heat capacity at 298.15 K (cal/mol K): 27.683
Atomization energy at 0 K (kcal/mol): -1647.85745927
Atomization energy at 298.15 K (kcal/mol): -1658.5941382601
Atomization enthalpy at 298.15 K (kcal/mol): -1668.076426759
Atomization free energy at 298.15 K (kcal/mol): -1530.637523052