Molecule SMILES: Cc1cc([nH]n1)OC
Rotational constants A, B, C (GHz): 6.94345, 1.26713, 1.08626
Dipole moment mu (Debye): 2.7954
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1082.3854
Zero-point vibrational energy (Hartree): 0.130878
Internal energy at 0 K (Hartree): -379.935535
Internal energy at 298.15 K (Hartree): -379.927393
Enthalpy at 298.15 K (Hartree): -379.926449
Free energy at 298.15 K (Hartree): -379.968307
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1548.1839297101
Atomization energy at 298.15 K (kcal/mol): -1557.294732881
Atomization enthalpy at 298.15 K (kcal/mol): -1566.185280393
Atomization free energy at 298.15 K (kcal/mol): -1441.3756228201