Molecule SMILES: CCC(=O)N(C)C=N
Rotational constants A, B, C (GHz): 4.61502, 1.2248, 0.98562
Dipole moment mu (Debye): 1.9672
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1186.9243
Zero-point vibrational energy (Hartree): 0.152888
Internal energy at 0 K (Hartree): -381.163232
Internal energy at 298.15 K (Hartree): -381.153888
Enthalpy at 298.15 K (Hartree): -381.152944
Free energy at 298.15 K (Hartree): -381.198032
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1690.723226569
Atomization energy at 298.15 K (kcal/mol): -1700.85686941
Atomization enthalpy at 298.15 K (kcal/mol): -1710.933408932
Atomization free energy at 298.15 K (kcal/mol): -1571.816546159