Molecule SMILES: C1CC12C=CC=CCO2
Rotational constants A, B, C (GHz): 3.14542, 1.47365, 1.12532
Dipole moment mu (Debye): 1.0033
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1113.2801
Zero-point vibrational energy (Hartree): 0.160439
Internal energy at 0 K (Hartree): -385.878227
Internal energy at 298.15 K (Hartree): -385.870487
Enthalpy at 298.15 K (Hartree): -385.869543
Free energy at 298.15 K (Hartree): -385.910533
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1905.582935678
Atomization energy at 298.15 K (kcal/mol): -1917.6135382261
Atomization enthalpy at 298.15 K (kcal/mol): -1928.282446244
Atomization free energy at 298.15 K (kcal/mol): -1776.600343255