Molecule SMILES: C(C=O)C(=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.51449, 0.8331, 0.73227
Dipole moment mu (Debye): 5.3788
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1496.1184
Zero-point vibrational energy (Hartree): 0.120841
Internal energy at 0 K (Hartree): -475.081118
Internal energy at 298.15 K (Hartree): -475.071136
Enthalpy at 298.15 K (Hartree): -475.070192
Free energy at 298.15 K (Hartree): -475.118244
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1611.2856072411
Atomization energy at 298.15 K (kcal/mol): -1619.2417938521
Atomization enthalpy at 298.15 K (kcal/mol): -1628.131713855
Atomization free energy at 298.15 K (kcal/mol): -1504.563896593