Molecule SMILES: CC(C)N=CNC(=O)C
Rotational constants A, B, C (GHz): 3.90648, 0.66446, 0.65114
Dipole moment mu (Debye): 1.9014
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1856.5164
Zero-point vibrational energy (Hartree): 0.179964
Internal energy at 0 K (Hartree): -420.456799
Internal energy at 298.15 K (Hartree): -420.445725
Enthalpy at 298.15 K (Hartree): -420.444781
Free energy at 298.15 K (Hartree): -420.496914
Heat capacity at 298.15 K (cal/mol K): 38.343
Atomization energy at 0 K (kcal/mol): -1970.74849031
Atomization energy at 298.15 K (kcal/mol): -1982.462828322
Atomization enthalpy at 298.15 K (kcal/mol): -1994.31772835
Atomization free energy at 298.15 K (kcal/mol): -1832.678940058