Molecule SMILES: Cc1cnc(c(=O)o1)O
Rotational constants A, B, C (GHz): 3.20067, 1.4486, 1.00346
Dipole moment mu (Debye): 3.8403
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1108.1186
Zero-point vibrational energy (Hartree): 0.100873
Internal energy at 0 K (Hartree): -473.886452
Internal energy at 298.15 K (Hartree): -473.87875
Enthalpy at 298.15 K (Hartree): -473.877805
Free energy at 298.15 K (Hartree): -473.918758
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1489.4735601611
Atomization energy at 298.15 K (kcal/mol): -1497.083361804
Atomization enthalpy at 298.15 K (kcal/mol): -1504.7866622881
Atomization free energy at 298.15 K (kcal/mol): -1393.098217905