Molecule SMILES: c1cnc(cc1O)N
Rotational constants A, B, C (GHz): 3.98789, 1.84429, 1.26233
Dipole moment mu (Debye): 2.8964
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 896.468
Zero-point vibrational energy (Hartree): 0.109993
Internal energy at 0 K (Hartree): -378.792238
Internal energy at 298.15 K (Hartree): -378.785593
Enthalpy at 298.15 K (Hartree): -378.784648
Free energy at 298.15 K (Hartree): -378.822652
Heat capacity at 298.15 K (cal/mol K): 26.408
Atomization energy at 0 K (kcal/mol): -1458.606392451
Atomization energy at 298.15 K (kcal/mol): -1466.879471107
Atomization enthalpy at 298.15 K (kcal/mol): -1474.5833991
Atomization free energy at 298.15 K (kcal/mol): -1363.689381111