Molecule SMILES: CCC(=O)N(CC)C=N
Rotational constants A, B, C (GHz): 2.08494, 1.29622, 0.8613
Dipole moment mu (Debye): 3.0436
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1411.3914
Zero-point vibrational energy (Hartree): 0.181328
Internal energy at 0 K (Hartree): -420.4493
Internal energy at 298.15 K (Hartree): -420.438858
Enthalpy at 298.15 K (Hartree): -420.437914
Free energy at 298.15 K (Hartree): -420.485304
Heat capacity at 298.15 K (cal/mol K): 37.186
Atomization energy at 0 K (kcal/mol): -1966.042800319
Atomization energy at 298.15 K (kcal/mol): -1978.153724019
Atomization enthalpy at 298.15 K (kcal/mol): -1990.008624047
Atomization free energy at 298.15 K (kcal/mol): -1825.393560568