Molecule SMILES: COC1(C)CC(=O)C1O
Rotational constants A, B, C (GHz): 2.24814, 1.32695, 1.22601
Dipole moment mu (Debye): 4.2532
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1158.0983
Zero-point vibrational energy (Hartree): 0.155774
Internal energy at 0 K (Hartree): -460.156076
Internal energy at 298.15 K (Hartree): -460.146323
Enthalpy at 298.15 K (Hartree): -460.145379
Free energy at 298.15 K (Hartree): -460.190422
Heat capacity at 298.15 K (cal/mol K): 35.927
Atomization energy at 0 K (kcal/mol): -1806.5839782931
Atomization energy at 298.15 K (kcal/mol): -1817.350150206
Atomization enthalpy at 298.15 K (kcal/mol): -1828.019058224
Atomization free energy at 298.15 K (kcal/mol): -1678.3694568861