Molecule SMILES: Cc1cc(oc1N)C=O
Rotational constants A, B, C (GHz): 3.52332, 1.12643, 0.85871
Dipole moment mu (Debye): 5.5872
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1294.4062
Zero-point vibrational energy (Hartree): 0.123614
Internal energy at 0 K (Hartree): -437.937446
Internal energy at 298.15 K (Hartree): -437.928588
Enthalpy at 298.15 K (Hartree): -437.927644
Free energy at 298.15 K (Hartree): -437.971558
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1657.8059869561
Atomization energy at 298.15 K (kcal/mol): -1666.468121192
Atomization enthalpy at 298.15 K (kcal/mol): -1675.358041195
Atomization free energy at 298.15 K (kcal/mol): -1549.448987854