Molecule SMILES: Cc1ccc(n1C=O)O
Rotational constants A, B, C (GHz): 2.45489, 1.75159, 1.02878
Dipole moment mu (Debye): 3.0283
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1102.7427
Zero-point vibrational energy (Hartree): 0.124655
Internal energy at 0 K (Hartree): -437.950775
Internal energy at 298.15 K (Hartree): -437.942766
Enthalpy at 298.15 K (Hartree): -437.941821
Free energy at 298.15 K (Hartree): -437.983152
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1666.1700544171
Atomization energy at 298.15 K (kcal/mol): -1675.3649437941
Atomization enthalpy at 298.15 K (kcal/mol): -1684.2542362881
Atomization free energy at 298.15 K (kcal/mol): -1556.7243272001