Molecule SMILES: C1CC1C(CO)C2CC2
Rotational constants A, B, C (GHz): 2.01207, 1.29422, 0.85234
Dipole moment mu (Debye): 1.7617
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1417.7769
Zero-point vibrational energy (Hartree): 0.205416
Internal energy at 0 K (Hartree): -388.257455
Internal energy at 298.15 K (Hartree): -388.247645
Enthalpy at 298.15 K (Hartree): -388.246701
Free energy at 298.15 K (Hartree): -388.292484
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -2142.866678902
Atomization energy at 298.15 K (kcal/mol): -2157.1525487961
Atomization enthalpy at 298.15 K (kcal/mol): -2170.193440834
Atomization free energy at 298.15 K (kcal/mol): -1988.850869942