Molecule SMILES: Cc1c(cc(o1)N)C=O
Rotational constants A, B, C (GHz): 2.53284, 1.33343, 0.87926
Dipole moment mu (Debye): 4.0739
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1259.6447
Zero-point vibrational energy (Hartree): 0.123664
Internal energy at 0 K (Hartree): -437.936546
Internal energy at 298.15 K (Hartree): -437.927745
Enthalpy at 298.15 K (Hartree): -437.926801
Free energy at 298.15 K (Hartree): -437.970078
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1657.2412288561
Atomization energy at 298.15 K (kcal/mol): -1665.9391311051
Atomization enthalpy at 298.15 K (kcal/mol): -1674.8290511081
Atomization free energy at 298.15 K (kcal/mol): -1548.5202745341