Molecule SMILES: CCCOC(=O)NC=O
Rotational constants A, B, C (GHz): 6.92653, 0.60814, 0.56493
Dipole moment mu (Debye): 5.1624
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1929.7843
Zero-point vibrational energy (Hartree): 0.145798
Internal energy at 0 K (Hartree): -476.290138
Internal energy at 298.15 K (Hartree): -476.279981
Enthalpy at 298.15 K (Hartree): -476.279036
Free energy at 298.15 K (Hartree): -476.326996
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1742.1049185071
Atomization energy at 298.15 K (kcal/mol): -1751.7283965311
Atomization enthalpy at 298.15 K (kcal/mol): -1761.8036810351
Atomization free energy at 298.15 K (kcal/mol): -1621.8440736751