Molecule SMILES: CC1OC2(CC2)C(C)=C1
Rotational constants A, B, C (GHz): 2.51645, 1.47528, 1.06813
Dipole moment mu (Debye): 1.499
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1216.7907
Zero-point vibrational energy (Hartree): 0.180998
Internal energy at 0 K (Hartree): -387.094888
Internal energy at 298.15 K (Hartree): -387.085718
Enthalpy at 298.15 K (Hartree): -387.084774
Free energy at 298.15 K (Hartree): -387.128734
Heat capacity at 298.15 K (cal/mol K): 35.21
Atomization energy at 0 K (kcal/mol): -2041.1970432131
Atomization energy at 298.15 K (kcal/mol): -2054.107413379
Atomization enthalpy at 298.15 K (kcal/mol): -2065.962313407
Atomization free energy at 298.15 K (kcal/mol): -1899.809852878