Molecule SMILES: Cc1c(c(co1)N)C=O
Rotational constants A, B, C (GHz): 2.38611, 1.63387, 0.97691
Dipole moment mu (Debye): 2.3777
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1151.8947
Zero-point vibrational energy (Hartree): 0.12408
Internal energy at 0 K (Hartree): -437.935413
Internal energy at 298.15 K (Hartree): -437.92681
Enthalpy at 298.15 K (Hartree): -437.925865
Free energy at 298.15 K (Hartree): -437.968684
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1656.5302611591
Atomization energy at 298.15 K (kcal/mol): -1665.35241019
Atomization enthalpy at 298.15 K (kcal/mol): -1674.241702684
Atomization free energy at 298.15 K (kcal/mol): -1547.645526988