Molecule SMILES: CC1CC2(O)CC1(C)C2
Rotational constants A, B, C (GHz): 2.52768, 1.50059, 1.16284
Dipole moment mu (Debye): 1.3639
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1170.0943
Zero-point vibrational energy (Hartree): 0.205943
Internal energy at 0 K (Hartree): -388.295996
Internal energy at 298.15 K (Hartree): -388.28702
Enthalpy at 298.15 K (Hartree): -388.286076
Free energy at 298.15 K (Hartree): -388.328578
Heat capacity at 298.15 K (cal/mol K): 36.638
Atomization energy at 0 K (kcal/mol): -2167.0515032711
Atomization energy at 298.15 K (kcal/mol): -2181.860715671
Atomization enthalpy at 298.15 K (kcal/mol): -2194.901607709
Atomization free energy at 298.15 K (kcal/mol): -2011.500179788