Molecule SMILES: C1C(CO1)(C=O)NC=O
Rotational constants A, B, C (GHz): 2.29856, 1.50965, 1.16456
Dipole moment mu (Debye): 3.2497
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1076.7813
Zero-point vibrational energy (Hartree): 0.122742
Internal energy at 0 K (Hartree): -475.021792
Internal energy at 298.15 K (Hartree): -475.013024
Enthalpy at 298.15 K (Hartree): -475.01208
Free energy at 298.15 K (Hartree): -475.056089
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1574.0580083071
Atomization energy at 298.15 K (kcal/mol): -1582.775990844
Atomization enthalpy at 298.15 K (kcal/mol): -1591.6659108471
Atomization free energy at 298.15 K (kcal/mol): -1465.561074698