Molecule SMILES: CC1C=CC2CC1CO2
Rotational constants A, B, C (GHz): 2.6787, 1.67013, 1.41242
Dipole moment mu (Debye): 1.7278
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1029.7944
Zero-point vibrational energy (Hartree): 0.185767
Internal energy at 0 K (Hartree): -387.109341
Internal energy at 298.15 K (Hartree): -387.101789
Enthalpy at 298.15 K (Hartree): -387.100845
Free energy at 298.15 K (Hartree): -387.140982
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -2050.26643079
Atomization energy at 298.15 K (kcal/mol): -2064.1921105181
Atomization enthalpy at 298.15 K (kcal/mol): -2076.047010546
Atomization free energy at 298.15 K (kcal/mol): -1907.4955831101