Molecule SMILES: COc1cncc(n1)O
Rotational constants A, B, C (GHz): 2.88558, 1.43248, 0.96308
Dipole moment mu (Debye): 3.0266
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1153.491
Zero-point vibrational energy (Hartree): 0.114019
Internal energy at 0 K (Hartree): -454.002529
Internal energy at 298.15 K (Hartree): -453.994857
Enthalpy at 298.15 K (Hartree): -453.993913
Free energy at 298.15 K (Hartree): -454.034865
Heat capacity at 298.15 K (cal/mol K): 28.55
Atomization energy at 0 K (kcal/mol): -1550.041983859
Atomization energy at 298.15 K (kcal/mol): -1558.5591635161
Atomization enthalpy at 298.15 K (kcal/mol): -1566.8560875141
Atomization free energy at 298.15 K (kcal/mol): -1446.94790274