Molecule SMILES: CC1(CC1)C1OCC1=O
Rotational constants A, B, C (GHz): 2.75199, 1.27232, 1.12834
Dipole moment mu (Debye): 1.0617
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1172.3133
Zero-point vibrational energy (Hartree): 0.157309
Internal energy at 0 K (Hartree): -423.010747
Internal energy at 298.15 K (Hartree): -423.001842
Enthalpy at 298.15 K (Hartree): -423.000898
Free energy at 298.15 K (Hartree): -423.044732
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1852.0645755951
Atomization energy at 298.15 K (kcal/mol): -1863.3635026491
Atomization enthalpy at 298.15 K (kcal/mol): -1874.032410667
Atomization free energy at 298.15 K (kcal/mol): -1723.8795471111