Molecule SMILES: Cc1ccc([nH]1)OC
Rotational constants A, B, C (GHz): 6.24659, 1.27129, 1.07054
Dipole moment mu (Debye): 1.069
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1109.6852
Zero-point vibrational energy (Hartree): 0.142286
Internal energy at 0 K (Hartree): -363.894901
Internal energy at 298.15 K (Hartree): -363.886585
Enthalpy at 298.15 K (Hartree): -363.885641
Free energy at 298.15 K (Hartree): -363.927618
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1671.2899003481
Atomization energy at 298.15 K (kcal/mol): -1681.180697206
Atomization enthalpy at 298.15 K (kcal/mol): -1690.664240723
Atomization free energy at 298.15 K (kcal/mol): -1558.069706496