Molecule SMILES: C1C2CC1C=CCO2
Rotational constants A, B, C (GHz): 3.01885, 2.61007, 1.83201
Dipole moment mu (Debye): 1.2002
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 786.4123
Zero-point vibrational energy (Hartree): 0.156441
Internal energy at 0 K (Hartree): -347.784291
Internal energy at 298.15 K (Hartree): -347.777844
Enthalpy at 298.15 K (Hartree): -347.776899
Free energy at 298.15 K (Hartree): -347.814474
Heat capacity at 298.15 K (cal/mol K): 26.417
Atomization energy at 0 K (kcal/mol): -1750.485301202
Atomization energy at 298.15 K (kcal/mol): -1762.4380926341
Atomization enthalpy at 298.15 K (kcal/mol): -1772.514004647
Atomization free energy at 298.15 K (kcal/mol): -1629.2976255771