Molecule SMILES: CC1OC2(C)CCC=C12
Rotational constants A, B, C (GHz): 2.47169, 1.61844, 1.2026
Dipole moment mu (Debye): 1.3019
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1132.777
Zero-point vibrational energy (Hartree): 0.18209
Internal energy at 0 K (Hartree): -387.075537
Internal energy at 298.15 K (Hartree): -387.066841
Enthalpy at 298.15 K (Hartree): -387.065896
Free energy at 298.15 K (Hartree): -387.108347
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -2029.054116554
Atomization energy at 298.15 K (kcal/mol): -2042.261925986
Atomization enthalpy at 298.15 K (kcal/mol): -2054.116198505
Atomization free energy at 298.15 K (kcal/mol): -1887.016826895