Molecule SMILES: c1cnc(cn1)O
Rotational constants A, B, C (GHz): 6.0306, 2.83994, 1.93072
Dipole moment mu (Debye): 1.3923
Isotropic polarizability alpha (Bohr^3): 54.78
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 601.9397
Zero-point vibrational energy (Hartree): 0.081528
Internal energy at 0 K (Hartree): -339.491316
Internal energy at 298.15 K (Hartree): -339.486232
Enthalpy at 298.15 K (Hartree): -339.485288
Free energy at 298.15 K (Hartree): -339.52006
Heat capacity at 298.15 K (cal/mol K): 19.287
Atomization energy at 0 K (kcal/mol): -1173.965800015
Atomization energy at 298.15 K (kcal/mol): -1180.552134479
Atomization enthalpy at 298.15 K (kcal/mol): -1186.478329475
Atomization free energy at 298.15 K (kcal/mol): -1100.498928822