Molecule SMILES: c1c(=O)c(c[nH]c1O)N
Rotational constants A, B, C (GHz): 3.30509, 1.3481, 0.95854
Dipole moment mu (Debye): 4.8319
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1139.8558
Zero-point vibrational energy (Hartree): 0.114621
Internal energy at 0 K (Hartree): -454.008991
Internal energy at 298.15 K (Hartree): -454.001114
Enthalpy at 298.15 K (Hartree): -454.000169
Free energy at 298.15 K (Hartree): -454.040901
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1554.096947017
Atomization energy at 298.15 K (kcal/mol): -1562.485487329
Atomization enthalpy at 298.15 K (kcal/mol): -1570.781783818
Atomization free energy at 298.15 K (kcal/mol): -1450.735547064