Molecule SMILES: CC1=CCN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.13794, 1.37242, 0.96622
Dipole moment mu (Debye): 4.8998
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1182.8212
Zero-point vibrational energy (Hartree): 0.136772
Internal energy at 0 K (Hartree): -418.066519
Internal energy at 298.15 K (Hartree): -418.058087
Enthalpy at 298.15 K (Hartree): -418.057143
Free energy at 298.15 K (Hartree): -418.099716
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1726.5295176181
Atomization energy at 298.15 K (kcal/mol): -1736.3475234321
Atomization enthalpy at 298.15 K (kcal/mol): -1745.83043944
Atomization free energy at 298.15 K (kcal/mol): -1610.860783648