Molecule SMILES: Cc1c(c(=O)cco1)N
Rotational constants A, B, C (GHz): 2.37403, 1.83489, 1.04317
Dipole moment mu (Debye): 3.5773
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1091.7101
Zero-point vibrational energy (Hartree): 0.125224
Internal energy at 0 K (Hartree): -437.942549
Internal energy at 298.15 K (Hartree): -437.934401
Enthalpy at 298.15 K (Hartree): -437.933456
Free energy at 298.15 K (Hartree): -437.975096
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1661.008165383
Atomization energy at 298.15 K (kcal/mol): -1670.115831009
Atomization enthalpy at 298.15 K (kcal/mol): -1679.005123503
Atomization free energy at 298.15 K (kcal/mol): -1551.669114696