Molecule SMILES: CC1OC11C2C3CC1C23
Rotational constants A, B, C (GHz): 3.58967, 1.32989, 1.29457
Dipole moment mu (Debye): 1.7632
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0987
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1074.8437
Zero-point vibrational energy (Hartree): 0.1592
Internal energy at 0 K (Hartree): -385.818666
Internal energy at 298.15 K (Hartree): -385.811109
Enthalpy at 298.15 K (Hartree): -385.810165
Free energy at 298.15 K (Hartree): -385.850502
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1868.2078721291
Atomization energy at 298.15 K (kcal/mol): -1880.353308824
Atomization enthalpy at 298.15 K (kcal/mol): -1891.022216842
Atomization free energy at 298.15 K (kcal/mol): -1738.930350476