Molecule SMILES: CN(CCC=O)C=O
Rotational constants A, B, C (GHz): 6.01877, 0.8239, 0.76143
Dipole moment mu (Debye): 1.1888
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1424.1267
Zero-point vibrational energy (Hartree): 0.139925
Internal energy at 0 K (Hartree): -401.028953
Internal energy at 298.15 K (Hartree): -401.019612
Enthalpy at 298.15 K (Hartree): -401.018667
Free energy at 298.15 K (Hartree): -401.064722
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1618.732884053
Atomization energy at 298.15 K (kcal/mol): -1627.979856677
Atomization enthalpy at 298.15 K (kcal/mol): -1637.462772685
Atomization free energy at 298.15 K (kcal/mol): -1507.171823997