Molecule SMILES: Cn1ccnc1O
Rotational constants A, B, C (GHz): 4.05002, 3.44685, 1.88426
Dipole moment mu (Debye): 2.452
Isotropic polarizability alpha (Bohr^3): 55.05
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 643.5085
Zero-point vibrational energy (Hartree): 0.103382
Internal energy at 0 K (Hartree): -340.675814
Internal energy at 298.15 K (Hartree): -340.669226
Enthalpy at 298.15 K (Hartree): -340.668282
Free energy at 298.15 K (Hartree): -340.707078
Heat capacity at 298.15 K (cal/mol K): 23.333
Atomization energy at 0 K (kcal/mol): -1289.397335583
Atomization energy at 298.15 K (kcal/mol): -1296.817001999
Atomization enthalpy at 298.15 K (kcal/mol): -1303.929189005
Atomization free energy at 298.15 K (kcal/mol): -1204.140825298