Molecule SMILES: CC1CC2(C)OC1C=C2
Rotational constants A, B, C (GHz): 2.94808, 1.54181, 1.37539
Dipole moment mu (Debye): 1.4677
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1060.3344
Zero-point vibrational energy (Hartree): 0.183524
Internal energy at 0 K (Hartree): -387.103115
Internal energy at 298.15 K (Hartree): -387.09507
Enthalpy at 298.15 K (Hartree): -387.094125
Free energy at 298.15 K (Hartree): -387.134977
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -2046.3595597561
Atomization energy at 298.15 K (kcal/mol): -2059.9758775471
Atomization enthalpy at 298.15 K (kcal/mol): -2071.830150066
Atomization free energy at 298.15 K (kcal/mol): -1903.7273915651