Molecule SMILES: CCCN(C=O)C=O
Rotational constants A, B, C (GHz): 3.77881, 1.1168, 0.92558
Dipole moment mu (Debye): 5.9101
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1255.4629
Zero-point vibrational energy (Hartree): 0.140096
Internal energy at 0 K (Hartree): -401.042931
Internal energy at 298.15 K (Hartree): -401.033769
Enthalpy at 298.15 K (Hartree): -401.032825
Free energy at 298.15 K (Hartree): -401.077786
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1627.504204855
Atomization energy at 298.15 K (kcal/mol): -1636.86350159
Atomization enthalpy at 298.15 K (kcal/mol): -1646.347045107
Atomization free energy at 298.15 K (kcal/mol): -1515.369601573