Molecule SMILES: Cc1cc([nH]c1C)OC
Rotational constants A, B, C (GHz): 3.22356, 1.0904, 0.82744
Dipole moment mu (Debye): 0.9619
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1424.7289
Zero-point vibrational energy (Hartree): 0.169756
Internal energy at 0 K (Hartree): -403.187793
Internal energy at 298.15 K (Hartree): -403.177654
Enthalpy at 298.15 K (Hartree): -403.17671
Free energy at 298.15 K (Hartree): -403.223054
Heat capacity at 298.15 K (cal/mol K): 36.231
Atomization energy at 0 K (kcal/mol): -1950.8915955141
Atomization energy at 298.15 K (kcal/mol): -1962.3047292061
Atomization enthalpy at 298.15 K (kcal/mol): -1973.566633229
Atomization free energy at 298.15 K (kcal/mol): -1816.769704381