Molecule SMILES: Cn1cnc(=O)cc1O
Rotational constants A, B, C (GHz): 3.3036, 1.40124, 0.99003
Dipole moment mu (Debye): 7.463
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1119.2785
Zero-point vibrational energy (Hartree): 0.113932
Internal energy at 0 K (Hartree): -454.002697
Internal energy at 298.15 K (Hartree): -453.994787
Enthalpy at 298.15 K (Hartree): -453.993843
Free energy at 298.15 K (Hartree): -454.035298
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1550.147405371
Atomization energy at 298.15 K (kcal/mol): -1558.515237886
Atomization enthalpy at 298.15 K (kcal/mol): -1566.812161884
Atomization free energy at 298.15 K (kcal/mol): -1447.219614137