Molecule SMILES: CC1OC(C)(C)C=C1
Rotational constants A, B, C (GHz): 3.51064, 1.61186, 1.5001
Dipole moment mu (Debye): 1.2681
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 983.3882
Zero-point vibrational energy (Hartree): 0.175249
Internal energy at 0 K (Hartree): -349.026385
Internal energy at 298.15 K (Hartree): -349.017694
Enthalpy at 298.15 K (Hartree): -349.01675
Free energy at 298.15 K (Hartree): -349.059105
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1902.058845134
Atomization energy at 298.15 K (kcal/mol): -1914.380611858
Atomization enthalpy at 298.15 K (kcal/mol): -1925.64314339
Atomization free energy at 298.15 K (kcal/mol): -1769.09219807