Molecule SMILES: CCc1ccncc1O
Rotational constants A, B, C (GHz): 2.74987, 1.41815, 1.0109
Dipole moment mu (Debye): 3.8436
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1184.7426
Zero-point vibrational energy (Hartree): 0.149172
Internal energy at 0 K (Hartree): -402.01522
Internal energy at 298.15 K (Hartree): -402.006943
Enthalpy at 298.15 K (Hartree): -402.005999
Free energy at 298.15 K (Hartree): -402.048125
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1842.943104771
Atomization energy at 298.15 K (kcal/mol): -1853.747554733
Atomization enthalpy at 298.15 K (kcal/mol): -1863.823466746
Atomization free energy at 298.15 K (kcal/mol): -1720.7137642061