Molecule SMILES: CCc1ccc(cn1)O
Rotational constants A, B, C (GHz): 4.53845, 0.98058, 0.8577
Dipole moment mu (Debye): 2.9877
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1363.6997
Zero-point vibrational energy (Hartree): 0.148875
Internal energy at 0 K (Hartree): -402.017821
Internal energy at 298.15 K (Hartree): -402.00946
Enthalpy at 298.15 K (Hartree): -402.008515
Free energy at 298.15 K (Hartree): -402.05131
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1844.5752556801
Atomization energy at 298.15 K (kcal/mol): -1855.326994886
Atomization enthalpy at 298.15 K (kcal/mol): -1865.40227939
Atomization free energy at 298.15 K (kcal/mol): -1722.712380371