Molecule SMILES: CC1OCC(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.2515, 1.40696, 1.05738
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1280.65
Zero-point vibrational energy (Hartree): 0.205284
Internal energy at 0 K (Hartree): -388.315335
Internal energy at 298.15 K (Hartree): -388.305653
Enthalpy at 298.15 K (Hartree): -388.304709
Free energy at 298.15 K (Hartree): -388.349358
Heat capacity at 298.15 K (cal/mol K): 37.011
Atomization energy at 0 K (kcal/mol): -2179.1868998221
Atomization energy at 298.15 K (kcal/mol): -2193.553090868
Atomization enthalpy at 298.15 K (kcal/mol): -2206.593982906
Atomization free energy at 298.15 K (kcal/mol): -2024.539816808