Molecule SMILES: CCCNC(=O)C
Rotational constants A, B, C (GHz): 6.85074, 1.16697, 1.08656
Dipole moment mu (Debye): 3.4726
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1137.2336
Zero-point vibrational energy (Hartree): 0.158619
Internal energy at 0 K (Hartree): -327.023352
Internal energy at 298.15 K (Hartree): -327.014207
Enthalpy at 298.15 K (Hartree): -327.013263
Free energy at 298.15 K (Hartree): -327.059074
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1655.399489941
Atomization energy at 298.15 K (kcal/mol): -1665.658007073
Atomization enthalpy at 298.15 K (kcal/mol): -1675.735174104
Atomization free energy at 298.15 K (kcal/mol): -1539.821117267