Molecule SMILES: CCC(=O)CNC=O
Rotational constants A, B, C (GHz): 6.91525, 0.85482, 0.77154
Dipole moment mu (Debye): 2.9571
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1435.7629
Zero-point vibrational energy (Hartree): 0.139937
Internal energy at 0 K (Hartree): -401.051908
Internal energy at 298.15 K (Hartree): -401.042511
Enthalpy at 298.15 K (Hartree): -401.041567
Free energy at 298.15 K (Hartree): -401.088477
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1633.1373531481
Atomization energy at 298.15 K (kcal/mol): -1642.349185268
Atomization enthalpy at 298.15 K (kcal/mol): -1651.832728785
Atomization free energy at 298.15 K (kcal/mol): -1522.078300292