Molecule SMILES: CC12CCC1OC(=O)C2
Rotational constants A, B, C (GHz): 2.81763, 1.48227, 1.21607
Dipole moment mu (Debye): 4.4088
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1082.709
Zero-point vibrational energy (Hartree): 0.159942
Internal energy at 0 K (Hartree): -423.074284
Internal energy at 298.15 K (Hartree): -423.066297
Enthalpy at 298.15 K (Hartree): -423.065352
Free energy at 298.15 K (Hartree): -423.106932
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1891.934614928
Atomization energy at 298.15 K (kcal/mol): -1903.8095952441
Atomization enthalpy at 298.15 K (kcal/mol): -1914.4778757531
Atomization free energy at 298.15 K (kcal/mol): -1762.910606911