Molecule SMILES: NC1=CC(=O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.64648, 1.58641, 1.01789
Dipole moment mu (Debye): 4.8284
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1078.3674
Zero-point vibrational energy (Hartree): 0.100802
Internal energy at 0 K (Hartree): -473.875468
Internal energy at 298.15 K (Hartree): -473.867331
Enthalpy at 298.15 K (Hartree): -473.866387
Free energy at 298.15 K (Hartree): -473.908212
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1482.5810013051
Atomization energy at 298.15 K (kcal/mol): -1489.917836533
Atomization enthalpy at 298.15 K (kcal/mol): -1497.621764526
Atomization free energy at 298.15 K (kcal/mol): -1386.480507991