Molecule SMILES: CC1(CO1)C12CC1CC2
Rotational constants A, B, C (GHz): 2.93315, 1.40511, 1.14763
Dipole moment mu (Debye): 1.5579
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1152.0399
Zero-point vibrational energy (Hartree): 0.182082
Internal energy at 0 K (Hartree): -387.046312
Internal energy at 298.15 K (Hartree): -387.037753
Enthalpy at 298.15 K (Hartree): -387.036809
Free energy at 298.15 K (Hartree): -387.079377
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -2010.7151660291
Atomization energy at 298.15 K (kcal/mol): -2024.008944194
Atomization enthalpy at 298.15 K (kcal/mol): -2035.863844222
Atomization free energy at 298.15 K (kcal/mol): -1868.837891165