Molecule SMILES: CN(C)c1[nH]ncn1
Rotational constants A, B, C (GHz): 4.70891, 1.6678, 1.25641
Dipole moment mu (Debye): 4.0191
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 944.4716
Zero-point vibrational energy (Hartree): 0.132476
Internal energy at 0 K (Hartree): -376.1202
Internal energy at 298.15 K (Hartree): -376.112264
Enthalpy at 298.15 K (Hartree): -376.11132
Free energy at 298.15 K (Hartree): -376.152664
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1503.187769356
Atomization energy at 298.15 K (kcal/mol): -1512.427211872
Atomization enthalpy at 298.15 K (kcal/mol): -1521.317759384
Atomization free energy at 298.15 K (kcal/mol): -1395.825999528