Molecule SMILES: CCN=c1cncn[nH]1
Rotational constants A, B, C (GHz): 4.11922, 1.07409, 0.914
Dipole moment mu (Debye): 1.8592
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1280.404
Zero-point vibrational energy (Hartree): 0.137835
Internal energy at 0 K (Hartree): -414.186604
Internal energy at 298.15 K (Hartree): -414.178439
Enthalpy at 298.15 K (Hartree): -414.177495
Free energy at 298.15 K (Hartree): -414.219808
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1641.008826044
Atomization energy at 298.15 K (kcal/mol): -1650.993749252
Atomization enthalpy at 298.15 K (kcal/mol): -1660.47666526
Atomization free energy at 298.15 K (kcal/mol): -1524.984294471