Molecule SMILES: C1CC(C1)COC=O
Rotational constants A, B, C (GHz): 5.6076, 0.97476, 0.88068
Dipole moment mu (Debye): 4.1459
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1294.0729
Zero-point vibrational energy (Hartree): 0.153562
Internal energy at 0 K (Hartree): -384.951718
Internal energy at 298.15 K (Hartree): -384.943457
Enthalpy at 298.15 K (Hartree): -384.942513
Free energy at 298.15 K (Hartree): -384.985804
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1718.8713977821
Atomization energy at 298.15 K (kcal/mol): -1729.685260379
Atomization enthalpy at 298.15 K (kcal/mol): -1739.761799901
Atomization free energy at 298.15 K (kcal/mol): -1599.876866112