Molecule SMILES: Cn1cnc(cc1=O)O
Rotational constants A, B, C (GHz): 3.39982, 1.38985, 0.99263
Dipole moment mu (Debye): 3.8334
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1118.9957
Zero-point vibrational energy (Hartree): 0.11458
Internal energy at 0 K (Hartree): -454.028651
Internal energy at 298.15 K (Hartree): -454.020941
Enthalpy at 298.15 K (Hartree): -454.019997
Free energy at 298.15 K (Hartree): -454.060998
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1566.433773957
Atomization energy at 298.15 K (kcal/mol): -1574.927108272
Atomization enthalpy at 298.15 K (kcal/mol): -1583.22403227
Atomization free energy at 298.15 K (kcal/mol): -1463.346595437