Molecule SMILES: Cc1cc[nH]c1OC
Rotational constants A, B, C (GHz): 3.06497, 1.97966, 1.29717
Dipole moment mu (Debye): 1.9294
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 957.8914
Zero-point vibrational energy (Hartree): 0.141955
Internal energy at 0 K (Hartree): -363.88951
Internal energy at 298.15 K (Hartree): -363.881014
Enthalpy at 298.15 K (Hartree): -363.88007
Free energy at 298.15 K (Hartree): -363.923032
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -1667.906999329
Atomization energy at 298.15 K (kcal/mol): -1677.684844567
Atomization enthalpy at 298.15 K (kcal/mol): -1687.168388084
Atomization free energy at 298.15 K (kcal/mol): -1555.191950222