Molecule SMILES: Cc1cc(no1)O
Rotational constants A, B, C (GHz): 7.83458, 2.03311, 1.63058
Dipole moment mu (Debye): 1.9537
Isotropic polarizability alpha (Bohr^3): 52.61
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 716.0947
Zero-point vibrational energy (Hartree): 0.090286
Internal energy at 0 K (Hartree): -360.520081
Internal energy at 298.15 K (Hartree): -360.513792
Enthalpy at 298.15 K (Hartree): -360.512848
Free energy at 298.15 K (Hartree): -360.550356
Heat capacity at 298.15 K (cal/mol K): 22.655
Atomization energy at 0 K (kcal/mol): -1203.9444149811
Atomization energy at 298.15 K (kcal/mol): -1210.6631538441
Atomization enthalpy at 298.15 K (kcal/mol): -1217.182344845
Atomization free energy at 298.15 K (kcal/mol): -1124.8048624281