Molecule SMILES: c1c(c(=O)c(co1)O)N
Rotational constants A, B, C (GHz): 2.39757, 1.84332, 1.04329
Dipole moment mu (Debye): 3.82
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1050.5829
Zero-point vibrational energy (Hartree): 0.101828
Internal energy at 0 K (Hartree): -473.856862
Internal energy at 298.15 K (Hartree): -473.84915
Enthalpy at 298.15 K (Hartree): -473.848206
Free energy at 298.15 K (Hartree): -473.88874
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1470.905568851
Atomization energy at 298.15 K (kcal/mol): -1478.509095404
Atomization enthalpy at 298.15 K (kcal/mol): -1486.213023397
Atomization free energy at 298.15 K (kcal/mol): -1374.261652743