Molecule SMILES: c1cc([nH]c1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.67522, 1.22583, 1.03095
Dipole moment mu (Debye): 0.9953
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1176.4409
Zero-point vibrational energy (Hartree): 0.148839
Internal energy at 0 K (Hartree): -401.968597
Internal energy at 298.15 K (Hartree): -401.960527
Enthalpy at 298.15 K (Hartree): -401.959583
Free energy at 298.15 K (Hartree): -402.001609
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1813.6867526641
Atomization energy at 298.15 K (kcal/mol): -1824.6210969891
Atomization enthalpy at 298.15 K (kcal/mol): -1834.697009002
Atomization free energy at 298.15 K (kcal/mol): -1691.524555562