Molecule SMILES: CC1NC1C1=CN=CN1
Rotational constants A, B, C (GHz): 3.7022, 1.06159, 1.05566
Dipole moment mu (Debye): 4.9498
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1222.4599
Zero-point vibrational energy (Hartree): 0.150156
Internal energy at 0 K (Hartree): -398.143102
Internal energy at 298.15 K (Hartree): -398.134993
Enthalpy at 298.15 K (Hartree): -398.134049
Free energy at 298.15 K (Hartree): -398.176422
Heat capacity at 298.15 K (cal/mol K): 30.439
Atomization energy at 0 K (kcal/mol): -1762.31510087
Atomization energy at 298.15 K (kcal/mol): -1773.2243448351
Atomization enthalpy at 298.15 K (kcal/mol): -1783.300256848
Atomization free energy at 298.15 K (kcal/mol): -1639.985986374