Molecule SMILES: CC1C=CC2COCC12
Rotational constants A, B, C (GHz): 2.78244, 1.55606, 1.13668
Dipole moment mu (Debye): 1.5984
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1125.6688
Zero-point vibrational energy (Hartree): 0.185391
Internal energy at 0 K (Hartree): -387.108138
Internal energy at 298.15 K (Hartree): -387.10025
Enthalpy at 298.15 K (Hartree): -387.099306
Free energy at 298.15 K (Hartree): -387.140582
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -2049.5115374631
Atomization energy at 298.15 K (kcal/mol): -2063.2263741671
Atomization enthalpy at 298.15 K (kcal/mol): -2075.081274195
Atomization free energy at 298.15 K (kcal/mol): -1907.2445795101