Molecule SMILES: CC1(C)C2OCC2C1=O
Rotational constants A, B, C (GHz): 2.31906, 1.6751, 1.3486
Dipole moment mu (Debye): 1.9803
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1047.4348
Zero-point vibrational energy (Hartree): 0.157743
Internal energy at 0 K (Hartree): -423.0145
Internal energy at 298.15 K (Hartree): -423.00571
Enthalpy at 298.15 K (Hartree): -423.004766
Free energy at 298.15 K (Hartree): -423.047788
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1854.4196168721
Atomization energy at 298.15 K (kcal/mol): -1865.7907074611
Atomization enthalpy at 298.15 K (kcal/mol): -1876.4596154791
Atomization free energy at 298.15 K (kcal/mol): -1725.7972146151