Molecule SMILES: CNC(=O)CCC=O
Rotational constants A, B, C (GHz): 7.53795, 0.76494, 0.72197
Dipole moment mu (Debye): 4.3921
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1521.2805
Zero-point vibrational energy (Hartree): 0.139902
Internal energy at 0 K (Hartree): -401.043881
Internal energy at 298.15 K (Hartree): -401.034308
Enthalpy at 298.15 K (Hartree): -401.033364
Free energy at 298.15 K (Hartree): -401.079984
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1628.100338405
Atomization energy at 298.15 K (kcal/mol): -1637.201728941
Atomization enthalpy at 298.15 K (kcal/mol): -1646.685272458
Atomization free energy at 298.15 K (kcal/mol): -1516.748866355