Molecule SMILES: Cc1cc([nH]c1OC)C
Rotational constants A, B, C (GHz): 2.58116, 1.26342, 0.90081
Dipole moment mu (Debye): 1.9724
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1350.6141
Zero-point vibrational energy (Hartree): 0.169496
Internal energy at 0 K (Hartree): -403.185183
Internal energy at 298.15 K (Hartree): -403.17498
Enthalpy at 298.15 K (Hartree): -403.174036
Free energy at 298.15 K (Hartree): -403.220661
Heat capacity at 298.15 K (cal/mol K): 36.187
Atomization energy at 0 K (kcal/mol): -1949.2537970241
Atomization energy at 298.15 K (kcal/mol): -1960.6267701401
Atomization enthalpy at 298.15 K (kcal/mol): -1971.888674163
Atomization free energy at 298.15 K (kcal/mol): -1815.268075344