Molecule SMILES: CC1CN1C1=NNC=C1
Rotational constants A, B, C (GHz): 3.63744, 1.21004, 1.10212
Dipole moment mu (Debye): 2.1212
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1155.1527
Zero-point vibrational energy (Hartree): 0.14951
Internal energy at 0 K (Hartree): -398.122864
Internal energy at 298.15 K (Hartree): -398.114788
Enthalpy at 298.15 K (Hartree): -398.113844
Free energy at 298.15 K (Hartree): -398.155874
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1749.615573728
Atomization energy at 298.15 K (kcal/mol): -1760.54552549
Atomization enthalpy at 298.15 K (kcal/mol): -1770.621437503
Atomization free energy at 298.15 K (kcal/mol): -1627.091931442