Molecule SMILES: COC1(C)CCC(=O)O1
Rotational constants A, B, C (GHz): 2.5677, 1.34034, 1.20234
Dipole moment mu (Debye): 3.6303
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1142.6097
Zero-point vibrational energy (Hartree): 0.15791
Internal energy at 0 K (Hartree): -460.219455
Internal energy at 298.15 K (Hartree): -460.210356
Enthalpy at 298.15 K (Hartree): -460.209412
Free energy at 298.15 K (Hartree): -460.253344
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1846.3548712041
Atomization energy at 298.15 K (kcal/mol): -1857.531434003
Atomization enthalpy at 298.15 K (kcal/mol): -1868.200342021
Atomization free energy at 298.15 K (kcal/mol): -1717.8535781841