Molecule SMILES: CCCNC(=O)C=O
Rotational constants A, B, C (GHz): 6.6433, 0.81293, 0.77186
Dipole moment mu (Debye): 5.3688
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1471.8008
Zero-point vibrational energy (Hartree): 0.140022
Internal energy at 0 K (Hartree): -401.03413
Internal energy at 298.15 K (Hartree): -401.024744
Enthalpy at 298.15 K (Hartree): -401.0238
Free energy at 298.15 K (Hartree): -401.070025
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1621.981498146
Atomization energy at 298.15 K (kcal/mol): -1631.200232865
Atomization enthalpy at 298.15 K (kcal/mol): -1640.683776382
Atomization free energy at 298.15 K (kcal/mol): -1510.499504224