Molecule SMILES: CC1(CO1)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.28867, 1.2962, 1.17803
Dipole moment mu (Debye): 1.6316
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3525
Electronic spatial extent r2 (Bohr^2): 1151.8048
Zero-point vibrational energy (Hartree): 0.182758
Internal energy at 0 K (Hartree): -387.017936
Internal energy at 298.15 K (Hartree): -387.009779
Enthalpy at 298.15 K (Hartree): -387.008835
Free energy at 298.15 K (Hartree): -387.050908
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1992.9089706451
Atomization energy at 298.15 K (kcal/mol): -2006.455007428
Atomization enthalpy at 298.15 K (kcal/mol): -2018.309907456
Atomization free energy at 298.15 K (kcal/mol): -1850.973337444