Molecule SMILES: CC1OC2CCC(C)=C12
Rotational constants A, B, C (GHz): 2.26365, 1.66682, 1.07477
Dipole moment mu (Debye): 1.8207
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1188.6672
Zero-point vibrational energy (Hartree): 0.18242
Internal energy at 0 K (Hartree): -387.075959
Internal energy at 298.15 K (Hartree): -387.067158
Enthalpy at 298.15 K (Hartree): -387.066214
Free energy at 298.15 K (Hartree): -387.109179
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -2029.3189253521
Atomization energy at 298.15 K (kcal/mol): -2042.460846339
Atomization enthalpy at 298.15 K (kcal/mol): -2054.315746367
Atomization free energy at 298.15 K (kcal/mol): -1887.538914383