Molecule SMILES: COC(=O)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.44966, 1.14825, 0.89288
Dipole moment mu (Debye): 1.6242
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1393.3187
Zero-point vibrational energy (Hartree): 0.180704
Internal energy at 0 K (Hartree): -424.252281
Internal energy at 298.15 K (Hartree): -424.241974
Enthalpy at 298.15 K (Hartree): -424.24103
Free energy at 298.15 K (Hartree): -424.288619
Heat capacity at 298.15 K (cal/mol K): 36.388
Atomization energy at 0 K (kcal/mol): -2003.286714487
Atomization energy at 298.15 K (kcal/mol): -2015.4829794111
Atomization enthalpy at 298.15 K (kcal/mol): -2027.3378794391
Atomization free energy at 298.15 K (kcal/mol): -1863.207252908