Molecule SMILES: Cc1c(cco1)NC=O
Rotational constants A, B, C (GHz): 3.1633, 1.23586, 0.89361
Dipole moment mu (Debye): 3.4801
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1237.2819
Zero-point vibrational energy (Hartree): 0.12437
Internal energy at 0 K (Hartree): -437.943396
Internal energy at 298.15 K (Hartree): -437.934803
Enthalpy at 298.15 K (Hartree): -437.933859
Free energy at 298.15 K (Hartree): -437.978335
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1661.5396655061
Atomization energy at 298.15 K (kcal/mol): -1670.368089627
Atomization enthalpy at 298.15 K (kcal/mol): -1679.25800963
Atomization free energy at 298.15 K (kcal/mol): -1553.701616347