Molecule SMILES: Cc1cnc(oc1=O)O
Rotational constants A, B, C (GHz): 3.24864, 1.43281, 1.0004
Dipole moment mu (Debye): 0.667
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1104.9645
Zero-point vibrational energy (Hartree): 0.101103
Internal energy at 0 K (Hartree): -473.903594
Internal energy at 298.15 K (Hartree): -473.895848
Enthalpy at 298.15 K (Hartree): -473.894904
Free energy at 298.15 K (Hartree): -473.935961
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1500.230319439
Atomization energy at 298.15 K (kcal/mol): -1507.812510686
Atomization enthalpy at 298.15 K (kcal/mol): -1515.5164386791
Atomization free energy at 298.15 K (kcal/mol): -1403.893255232