Molecule SMILES: CC1CC2(C)C1OC2=O
Rotational constants A, B, C (GHz): 2.50341, 1.54966, 1.21266
Dipole moment mu (Debye): 4.1151
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1104.8501
Zero-point vibrational energy (Hartree): 0.158686
Internal energy at 0 K (Hartree): -423.05167
Internal energy at 298.15 K (Hartree): -423.043043
Enthalpy at 298.15 K (Hartree): -423.042098
Free energy at 298.15 K (Hartree): -423.084781
Heat capacity at 298.15 K (cal/mol K): 32.504
Atomization energy at 0 K (kcal/mol): -1877.7441264021
Atomization energy at 298.15 K (kcal/mol): -1889.2175009581
Atomization enthalpy at 298.15 K (kcal/mol): -1899.8857814671
Atomization free energy at 298.15 K (kcal/mol): -1749.0106550521