Molecule SMILES: CC1CC2(C1)OCC2=O
Rotational constants A, B, C (GHz): 2.82783, 1.40555, 1.1192
Dipole moment mu (Debye): 1.0864
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1141.3502
Zero-point vibrational energy (Hartree): 0.157961
Internal energy at 0 K (Hartree): -423.019822
Internal energy at 298.15 K (Hartree): -423.011294
Enthalpy at 298.15 K (Hartree): -423.01035
Free energy at 298.15 K (Hartree): -423.053041
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1857.75921977
Atomization energy at 298.15 K (kcal/mol): -1869.2947177171
Atomization enthalpy at 298.15 K (kcal/mol): -1879.9636257351
Atomization free energy at 298.15 K (kcal/mol): -1729.0935193921