Molecule SMILES: c1cnc(c(=O)cn1)O
Rotational constants A, B, C (GHz): 2.71718, 1.77502, 1.07365
Dipole moment mu (Debye): 3.2455
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1015.013
Zero-point vibrational energy (Hartree): 0.090658
Internal energy at 0 K (Hartree): -452.771243
Internal energy at 298.15 K (Hartree): -452.764117
Enthalpy at 298.15 K (Hartree): -452.763173
Free energy at 298.15 K (Hartree): -452.804074
Heat capacity at 298.15 K (cal/mol K): 26.221
Atomization energy at 0 K (kcal/mol): -1405.250557199
Atomization energy at 298.15 K (kcal/mol): -1412.333251282
Atomization enthalpy at 298.15 K (kcal/mol): -1419.44418327
Atomization free energy at 298.15 K (kcal/mol): -1315.8380548071