Molecule SMILES: CC1C2(C)OC1(C)C=C2
Rotational constants A, B, C (GHz): 2.35182, 1.82887, 1.32066
Dipole moment mu (Debye): 1.5643
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1071.7405
Zero-point vibrational energy (Hartree): 0.180311
Internal energy at 0 K (Hartree): -387.065251
Internal energy at 298.15 K (Hartree): -387.056253
Enthalpy at 298.15 K (Hartree): -387.055309
Free energy at 298.15 K (Hartree): -387.09789
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -2022.59955898
Atomization energy at 298.15 K (kcal/mol): -2035.6178606941
Atomization enthalpy at 298.15 K (kcal/mol): -2047.472760722
Atomization free energy at 298.15 K (kcal/mol): -1880.4549652821