Molecule SMILES: CCc1cc(ccn1)O
Rotational constants A, B, C (GHz): 3.31949, 1.12739, 0.89583
Dipole moment mu (Debye): 2.3991
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1311.1166
Zero-point vibrational energy (Hartree): 0.149235
Internal energy at 0 K (Hartree): -402.022894
Internal energy at 298.15 K (Hartree): -402.014632
Enthalpy at 298.15 K (Hartree): -402.013688
Free energy at 298.15 K (Hartree): -402.056295
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1847.758608837
Atomization energy at 298.15 K (kcal/mol): -1858.5724714341
Atomization enthalpy at 298.15 K (kcal/mol): -1868.648383447
Atomization free energy at 298.15 K (kcal/mol): -1725.840512736