Molecule SMILES: Cc1c(cc(o1)C=O)N
Rotational constants A, B, C (GHz): 3.41414, 1.13404, 0.85678
Dipole moment mu (Debye): 5.2673
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1292.9925
Zero-point vibrational energy (Hartree): 0.123508
Internal energy at 0 K (Hartree): -437.930724
Internal energy at 298.15 K (Hartree): -437.921838
Enthalpy at 298.15 K (Hartree): -437.920894
Free energy at 298.15 K (Hartree): -437.964644
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1653.587871458
Atomization energy at 298.15 K (kcal/mol): -1662.232435442
Atomization enthalpy at 298.15 K (kcal/mol): -1671.122355445
Atomization free energy at 298.15 K (kcal/mol): -1545.1103906281