Molecule SMILES: Cc1cc([nH]c1OC)O
Rotational constants A, B, C (GHz): 2.57509, 1.28784, 0.90679
Dipole moment mu (Debye): 1.3222
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1285.8747
Zero-point vibrational energy (Hartree): 0.146006
Internal energy at 0 K (Hartree): -439.107586
Internal energy at 298.15 K (Hartree): -439.097743
Enthalpy at 298.15 K (Hartree): -439.096799
Free energy at 298.15 K (Hartree): -439.142383
Heat capacity at 298.15 K (cal/mol K): 35.221
Atomization energy at 0 K (kcal/mol): -1764.2277483021
Atomization energy at 298.15 K (kcal/mol): -1774.048891661
Atomization enthalpy at 298.15 K (kcal/mol): -1784.124803674
Atomization free energy at 298.15 K (kcal/mol): -1642.9296310931