Molecule SMILES: CC1CC2=C(C)COC12
Rotational constants A, B, C (GHz): 2.46554, 1.51901, 1.22497
Dipole moment mu (Debye): 1.5431
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1141.5195
Zero-point vibrational energy (Hartree): 0.182383
Internal energy at 0 K (Hartree): -387.073928
Internal energy at 298.15 K (Hartree): -387.065102
Enthalpy at 298.15 K (Hartree): -387.064158
Free energy at 298.15 K (Hartree): -387.107161
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -2028.0444545731
Atomization energy at 298.15 K (kcal/mol): -2041.1706878351
Atomization enthalpy at 298.15 K (kcal/mol): -2053.025587863
Atomization free energy at 298.15 K (kcal/mol): -1886.2726012211