Molecule SMILES: CC1OCC(C)=C1C
Rotational constants A, B, C (GHz): 2.81015, 1.93163, 1.25268
Dipole moment mu (Debye): 1.7961
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1033.6881
Zero-point vibrational energy (Hartree): 0.175487
Internal energy at 0 K (Hartree): -349.029374
Internal energy at 298.15 K (Hartree): -349.020284
Enthalpy at 298.15 K (Hartree): -349.01934
Free energy at 298.15 K (Hartree): -349.062829
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1903.9344695351
Atomization energy at 298.15 K (kcal/mol): -1916.005860168
Atomization enthalpy at 298.15 K (kcal/mol): -1927.2683917
Atomization free energy at 298.15 K (kcal/mol): -1771.429041586