Molecule SMILES: CC1(C)C2OC2CC1=O
Rotational constants A, B, C (GHz): 2.22095, 1.77598, 1.39842
Dipole moment mu (Debye): 2.8409
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1023.7922
Zero-point vibrational energy (Hartree): 0.157898
Internal energy at 0 K (Hartree): -423.048645
Internal energy at 298.15 K (Hartree): -423.040021
Enthalpy at 298.15 K (Hartree): -423.039077
Free energy at 298.15 K (Hartree): -423.081604
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1875.8459116771
Atomization energy at 298.15 K (kcal/mol): -1887.3211687601
Atomization enthalpy at 298.15 K (kcal/mol): -1897.9900767781
Atomization free energy at 298.15 K (kcal/mol): -1747.0170589591