Molecule SMILES: CC1CN1C1=NNN=C1
Rotational constants A, B, C (GHz): 3.7589, 1.23543, 1.053
Dipole moment mu (Debye): 1.7067
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1145.9986
Zero-point vibrational energy (Hartree): 0.138134
Internal energy at 0 K (Hartree): -414.162753
Internal energy at 298.15 K (Hartree): -414.154872
Enthalpy at 298.15 K (Hartree): -414.153928
Free energy at 298.15 K (Hartree): -414.19565
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1626.042108885
Atomization energy at 298.15 K (kcal/mol): -1636.205244649
Atomization enthalpy at 298.15 K (kcal/mol): -1645.688160657
Atomization free energy at 298.15 K (kcal/mol): -1509.824932049