Molecule SMILES: c1c(c(c(o1)O)N)C=O
Rotational constants A, B, C (GHz): 3.3327, 1.22436, 0.89888
Dipole moment mu (Debye): 3.5705
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1188.4571
Zero-point vibrational energy (Hartree): 0.100296
Internal energy at 0 K (Hartree): -473.848523
Internal energy at 298.15 K (Hartree): -473.840058
Enthalpy at 298.15 K (Hartree): -473.839114
Free energy at 298.15 K (Hartree): -473.881594
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1465.6727713001
Atomization energy at 298.15 K (kcal/mol): -1472.803783576
Atomization enthalpy at 298.15 K (kcal/mol): -1480.507711569
Atomization free energy at 298.15 K (kcal/mol): -1369.777473429