Molecule SMILES: CC(=O)c1c(cco1)N
Rotational constants A, B, C (GHz): 2.66047, 1.5956, 1.00435
Dipole moment mu (Debye): 3.0935
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1129.2368
Zero-point vibrational energy (Hartree): 0.124245
Internal energy at 0 K (Hartree): -437.946434
Internal energy at 298.15 K (Hartree): -437.937935
Enthalpy at 298.15 K (Hartree): -437.936991
Free energy at 298.15 K (Hartree): -437.979975
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1663.4460378481
Atomization energy at 298.15 K (kcal/mol): -1672.3334478151
Atomization enthalpy at 298.15 K (kcal/mol): -1681.223367818
Atomization free energy at 298.15 K (kcal/mol): -1554.730731107