Molecule SMILES: CC1=C(C)C(=N)N=CN1
Rotational constants A, B, C (GHz): 2.32401, 1.81789, 1.03296
Dipole moment mu (Debye): 5.9245
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1139.228
Zero-point vibrational energy (Hartree): 0.149121
Internal energy at 0 K (Hartree): -398.183221
Internal energy at 298.15 K (Hartree): -398.174408
Enthalpy at 298.15 K (Hartree): -398.173464
Free energy at 298.15 K (Hartree): -398.216815
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -1787.490134441
Atomization energy at 298.15 K (kcal/mol): -1797.9576120701
Atomization enthalpy at 298.15 K (kcal/mol): -1808.033524083
Atomization free energy at 298.15 K (kcal/mol): -1665.3329574111