Molecule SMILES: Cc1c(ncn1C)NC
Rotational constants A, B, C (GHz): 3.22386, 1.2189, 0.90092
Dipole moment mu (Debye): 3.2008
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1326.7577
Zero-point vibrational energy (Hartree): 0.171347
Internal energy at 0 K (Hartree): -399.366001
Internal energy at 298.15 K (Hartree): -399.356026
Enthalpy at 298.15 K (Hartree): -399.355081
Free energy at 298.15 K (Hartree): -399.401273
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1901.843609547
Atomization energy at 298.15 K (kcal/mol): -1913.359027206
Atomization enthalpy at 298.15 K (kcal/mol): -1924.62030372
Atomization free energy at 298.15 K (kcal/mol): -1767.368430847