Molecule SMILES: c1c(oc(=O)[nH]1)NC=O
Rotational constants A, B, C (GHz): 5.6374, 0.98683, 0.83982
Dipole moment mu (Debye): 2.0815
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1244.409
Zero-point vibrational energy (Hartree): 0.089905
Internal energy at 0 K (Hartree): -489.957878
Internal energy at 298.15 K (Hartree): -489.950134
Enthalpy at 298.15 K (Hartree): -489.949189
Free energy at 298.15 K (Hartree): -489.990639
Heat capacity at 298.15 K (cal/mol K): 27.947
Atomization energy at 0 K (kcal/mol): -1385.689846651
Atomization energy at 298.15 K (kcal/mol): -1392.384112663
Atomization enthalpy at 298.15 K (kcal/mol): -1399.494417142
Atomization free energy at 298.15 K (kcal/mol): -1295.977394957