Molecule SMILES: CN(C=O)C(=O)CC=O
Rotational constants A, B, C (GHz): 4.46109, 0.8043, 0.69737
Dipole moment mu (Debye): 2.8195
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1517.7894
Zero-point vibrational energy (Hartree): 0.12108
Internal energy at 0 K (Hartree): -475.079257
Internal energy at 298.15 K (Hartree): -475.069468
Enthalpy at 298.15 K (Hartree): -475.068523
Free energy at 298.15 K (Hartree): -475.116108
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1610.117812992
Atomization energy at 298.15 K (kcal/mol): -1618.19510884
Atomization enthalpy at 298.15 K (kcal/mol): -1627.084401334
Atomization free energy at 298.15 K (kcal/mol): -1503.223537369