Molecule SMILES: CNCc1nnn(n1)C
Rotational constants A, B, C (GHz): 3.71754, 0.98446, 0.91922
Dipole moment mu (Debye): 3.1978
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1350.7223
Zero-point vibrational energy (Hartree): 0.148816
Internal energy at 0 K (Hartree): -431.425212
Internal energy at 298.15 K (Hartree): -431.416008
Enthalpy at 298.15 K (Hartree): -431.415064
Free energy at 298.15 K (Hartree): -431.461995
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1641.790702258
Atomization energy at 298.15 K (kcal/mol): -1652.01156885
Atomization enthalpy at 298.15 K (kcal/mol): -1662.087480863
Atomization free energy at 298.15 K (kcal/mol): -1521.018437591