Molecule SMILES: Cc1cccc(c1O)C
Rotational constants A, B, C (GHz): 2.2844, 1.76354, 1.00765
Dipole moment mu (Debye): 1.411
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1183.2877
Zero-point vibrational energy (Hartree): 0.159537
Internal energy at 0 K (Hartree): -385.975007
Internal energy at 298.15 K (Hartree): -385.966155
Enthalpy at 298.15 K (Hartree): -385.965211
Free energy at 298.15 K (Hartree): -386.008103
Heat capacity at 298.15 K (cal/mol K): 33.818
Atomization energy at 0 K (kcal/mol): -1966.3132566981
Atomization energy at 298.15 K (kcal/mol): -1977.6460692381
Atomization enthalpy at 298.15 K (kcal/mol): -1988.314977256
Atomization free energy at 298.15 K (kcal/mol): -1837.8263963851