Molecule SMILES: c1cnc(oc1=O)O
Rotational constants A, B, C (GHz): 3.97092, 2.08146, 1.36563
Dipole moment mu (Debye): 3.6725
Isotropic polarizability alpha (Bohr^3): 56.03
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 800.892
Zero-point vibrational energy (Hartree): 0.073679
Internal energy at 0 K (Hartree): -434.610401
Internal energy at 298.15 K (Hartree): -434.60438
Enthalpy at 298.15 K (Hartree): -434.603436
Free energy at 298.15 K (Hartree): -434.640687
Heat capacity at 298.15 K (cal/mol K): 22.453
Atomization energy at 0 K (kcal/mol): -1220.4397440641
Atomization energy at 298.15 K (kcal/mol): -1226.438102595
Atomization enthalpy at 298.15 K (kcal/mol): -1232.363670082
Atomization free energy at 298.15 K (kcal/mol): -1145.294913805