Molecule SMILES: CN1C=C(C)C(=O)C1=N
Rotational constants A, B, C (GHz): 2.58593, 1.54675, 0.97983
Dipole moment mu (Debye): 4.1768
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1185.227
Zero-point vibrational energy (Hartree): 0.135695
Internal energy at 0 K (Hartree): -418.055562
Internal energy at 298.15 K (Hartree): -418.0463
Enthalpy at 298.15 K (Hartree): -418.045356
Free energy at 298.15 K (Hartree): -418.09058
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1719.653901505
Atomization energy at 298.15 K (kcal/mol): -1728.951074849
Atomization enthalpy at 298.15 K (kcal/mol): -1738.433990857
Atomization free energy at 298.15 K (kcal/mol): -1605.127861424