Molecule SMILES: CC1OC2CC1(C)C=C2
Rotational constants A, B, C (GHz): 2.3732, 1.94858, 1.41376
Dipole moment mu (Debye): 1.4199
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1015.4523
Zero-point vibrational energy (Hartree): 0.183597
Internal energy at 0 K (Hartree): -387.099057
Internal energy at 298.15 K (Hartree): -387.091087
Enthalpy at 298.15 K (Hartree): -387.090143
Free energy at 298.15 K (Hartree): -387.130731
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -2043.8131282341
Atomization energy at 298.15 K (kcal/mol): -2057.4765092
Atomization enthalpy at 298.15 K (kcal/mol): -2069.331409228
Atomization free energy at 298.15 K (kcal/mol): -1901.062988351