Molecule SMILES: c1c[nH]cc1C2(CC2)O
Rotational constants A, B, C (GHz): 3.6767, 1.17974, 1.01726
Dipole moment mu (Debye): 3.2156
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1193.3474
Zero-point vibrational energy (Hartree): 0.148635
Internal energy at 0 K (Hartree): -401.964914
Internal energy at 298.15 K (Hartree): -401.956713
Enthalpy at 298.15 K (Hartree): -401.955768
Free energy at 298.15 K (Hartree): -401.998425
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -1811.3756370171
Atomization energy at 298.15 K (kcal/mol): -1822.2277776631
Atomization enthalpy at 298.15 K (kcal/mol): -1832.303062167
Atomization free energy at 298.15 K (kcal/mol): -1689.5265669061