Molecule SMILES: Cc1cc(ccn1)OC
Rotational constants A, B, C (GHz): 3.77314, 1.12083, 0.8736
Dipole moment mu (Debye): 2.6518
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1325.961
Zero-point vibrational energy (Hartree): 0.148535
Internal energy at 0 K (Hartree): -402.011929
Internal energy at 298.15 K (Hartree): -402.003407
Enthalpy at 298.15 K (Hartree): -402.002463
Free energy at 298.15 K (Hartree): -402.045475
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1840.8779726521
Atomization energy at 298.15 K (kcal/mol): -1851.528682909
Atomization enthalpy at 298.15 K (kcal/mol): -1861.604594922
Atomization free energy at 298.15 K (kcal/mol): -1719.0508653561