Molecule SMILES: COC1(C)CCC(=O)C1
Rotational constants A, B, C (GHz): 2.98536, 1.11996, 1.0164
Dipole moment mu (Debye): 2.3565
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1275.0214
Zero-point vibrational energy (Hartree): 0.180619
Internal energy at 0 K (Hartree): -424.256353
Internal energy at 298.15 K (Hartree): -424.246857
Enthalpy at 298.15 K (Hartree): -424.245913
Free energy at 298.15 K (Hartree): -424.290671
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -2005.8419311351
Atomization energy at 298.15 K (kcal/mol): -2018.5471058581
Atomization enthalpy at 298.15 K (kcal/mol): -2030.402005886
Atomization free energy at 298.15 K (kcal/mol): -1864.4949013761