Molecule SMILES: CC1CC=C2C3OC3C12
Rotational constants A, B, C (GHz): 2.86062, 1.71649, 1.35674
Dipole moment mu (Debye): 1.5184
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 999.6767
Zero-point vibrational energy (Hartree): 0.159988
Internal energy at 0 K (Hartree): -385.832516
Internal energy at 298.15 K (Hartree): -385.825056
Enthalpy at 298.15 K (Hartree): -385.824111
Free energy at 298.15 K (Hartree): -385.864127
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1876.8988717791
Atomization energy at 298.15 K (kcal/mol): -1889.1051768471
Atomization enthalpy at 298.15 K (kcal/mol): -1899.773457356
Atomization free energy at 298.15 K (kcal/mol): -1747.4801606011