Molecule SMILES: CCN=C(C)NC(=O)C
Rotational constants A, B, C (GHz): 3.84768, 0.74383, 0.65382
Dipole moment mu (Debye): 1.5455
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1778.4334
Zero-point vibrational energy (Hartree): 0.179869
Internal energy at 0 K (Hartree): -420.459385
Internal energy at 298.15 K (Hartree): -420.44821
Enthalpy at 298.15 K (Hartree): -420.447265
Free energy at 298.15 K (Hartree): -420.498024
Heat capacity at 298.15 K (cal/mol K): 38.324
Atomization energy at 0 K (kcal/mol): -1972.371228584
Atomization energy at 298.15 K (kcal/mol): -1984.0221881871
Atomization enthalpy at 298.15 K (kcal/mol): -1995.876460706
Atomization free energy at 298.15 K (kcal/mol): -1833.375475048