Molecule SMILES: CNCc1ncn(n1)C
Rotational constants A, B, C (GHz): 3.36083, 1.04976, 0.884
Dipole moment mu (Debye): 3.8549
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1368.6248
Zero-point vibrational energy (Hartree): 0.161101
Internal energy at 0 K (Hartree): -415.403708
Internal energy at 298.15 K (Hartree): -415.394447
Enthalpy at 298.15 K (Hartree): -415.393502
Free energy at 298.15 K (Hartree): -415.438938
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1776.900920066
Atomization energy at 298.15 K (kcal/mol): -1787.975198898
Atomization enthalpy at 298.15 K (kcal/mol): -1798.643479407
Atomization free energy at 298.15 K (kcal/mol): -1648.776759955