Molecule SMILES: CCNc1[nH]ncn1
Rotational constants A, B, C (GHz): 7.41463, 1.1341, 1.00022
Dipole moment mu (Debye): 4.3172
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1150.4869
Zero-point vibrational energy (Hartree): 0.133114
Internal energy at 0 K (Hartree): -376.128247
Internal energy at 298.15 K (Hartree): -376.120492
Enthalpy at 298.15 K (Hartree): -376.119548
Free energy at 298.15 K (Hartree): -376.16092
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1508.237334279
Atomization energy at 298.15 K (kcal/mol): -1517.590355924
Atomization enthalpy at 298.15 K (kcal/mol): -1526.480903436
Atomization free energy at 298.15 K (kcal/mol): -1401.006713832