Molecule SMILES: CN=C1NN=CC(C)=N1
Rotational constants A, B, C (GHz): 3.69678, 1.2061, 0.91985
Dipole moment mu (Debye): 2.9876
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 1263.2084
Zero-point vibrational energy (Hartree): 0.13619
Internal energy at 0 K (Hartree): -414.194344
Internal energy at 298.15 K (Hartree): -414.185693
Enthalpy at 298.15 K (Hartree): -414.184748
Free energy at 298.15 K (Hartree): -414.227846
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1645.865745704
Atomization energy at 298.15 K (kcal/mol): -1655.545699538
Atomization enthalpy at 298.15 K (kcal/mol): -1665.027988037
Atomization free energy at 298.15 K (kcal/mol): -1530.028211813