Molecule SMILES: CC(=N)Nc1[nH]ncn1
Rotational constants A, B, C (GHz): 4.72497, 1.02924, 0.8497
Dipole moment mu (Debye): 1.0153
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1289.2904
Zero-point vibrational energy (Hartree): 0.127114
Internal energy at 0 K (Hartree): -430.279202
Internal energy at 298.15 K (Hartree): -430.271098
Enthalpy at 298.15 K (Hartree): -430.270154
Free energy at 298.15 K (Hartree): -430.31296
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1550.510733082
Atomization energy at 298.15 K (kcal/mol): -1559.644754086
Atomization enthalpy at 298.15 K (kcal/mol): -1568.534674089
Atomization free energy at 298.15 K (kcal/mol): -1441.211215462