Molecule SMILES: COC(=O)CC1CC1C
Rotational constants A, B, C (GHz): 4.09711, 0.74608, 0.68884
Dipole moment mu (Debye): 1.5511
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1714.7945
Zero-point vibrational energy (Hartree): 0.180603
Internal energy at 0 K (Hartree): -424.252092
Internal energy at 298.15 K (Hartree): -424.241741
Enthalpy at 298.15 K (Hartree): -424.240797
Free energy at 298.15 K (Hartree): -424.289021
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -2003.1681152861
Atomization energy at 298.15 K (kcal/mol): -2015.336769814
Atomization enthalpy at 298.15 K (kcal/mol): -2027.191669842
Atomization free energy at 298.15 K (kcal/mol): -1863.459511526