Molecule SMILES: CCc1ccc(n1C)O
Rotational constants A, B, C (GHz): 2.89815, 1.27239, 0.95483
Dipole moment mu (Debye): 1.0339
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1272.7386
Zero-point vibrational energy (Hartree): 0.170494
Internal energy at 0 K (Hartree): -403.18775
Internal energy at 298.15 K (Hartree): -403.177956
Enthalpy at 298.15 K (Hartree): -403.177012
Free energy at 298.15 K (Hartree): -403.222464
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -1950.8646126271
Atomization energy at 298.15 K (kcal/mol): -1962.4942369241
Atomization enthalpy at 298.15 K (kcal/mol): -1973.756140947
Atomization free energy at 298.15 K (kcal/mol): -1816.3994740711