Molecule SMILES: c1c(c(c[nH]1)O)C2CC2
Rotational constants A, B, C (GHz): 2.91999, 1.37215, 0.98482
Dipole moment mu (Debye): 1.858
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1188.9834
Zero-point vibrational energy (Hartree): 0.148952
Internal energy at 0 K (Hartree): -401.964432
Internal energy at 298.15 K (Hartree): -401.956057
Enthalpy at 298.15 K (Hartree): -401.955113
Free energy at 298.15 K (Hartree): -401.997749
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1811.073177679
Atomization energy at 298.15 K (kcal/mol): -1821.816131759
Atomization enthalpy at 298.15 K (kcal/mol): -1831.892043772
Atomization free energy at 298.15 K (kcal/mol): -1689.102370822