Molecule SMILES: Cc1c(=O)ccoc1N
Rotational constants A, B, C (GHz): 2.32425, 1.86057, 1.0409
Dipole moment mu (Debye): 5.0966
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1089.5905
Zero-point vibrational energy (Hartree): 0.124966
Internal energy at 0 K (Hartree): -437.944917
Internal energy at 298.15 K (Hartree): -437.936641
Enthalpy at 298.15 K (Hartree): -437.935697
Free energy at 298.15 K (Hartree): -437.977579
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1662.494106695
Atomization energy at 298.15 K (kcal/mol): -1671.521451169
Atomization enthalpy at 298.15 K (kcal/mol): -1680.411371172
Atomization free energy at 298.15 K (kcal/mol): -1553.227219543