Molecule SMILES: CC1OC11CC(C)C=C1
Rotational constants A, B, C (GHz): 3.28813, 1.11197, 0.94628
Dipole moment mu (Debye): 1.8472
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1333.2381
Zero-point vibrational energy (Hartree): 0.181775
Internal energy at 0 K (Hartree): -387.096933
Internal energy at 298.15 K (Hartree): -387.087888
Enthalpy at 298.15 K (Hartree): -387.086943
Free energy at 298.15 K (Hartree): -387.130985
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -2042.480299118
Atomization energy at 298.15 K (kcal/mol): -2055.469107909
Atomization enthalpy at 298.15 K (kcal/mol): -2067.323380428
Atomization free energy at 298.15 K (kcal/mol): -1901.222375637