Molecule SMILES: O=CC12CC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 3.99523, 1.17723, 1.0904
Dipole moment mu (Debye): 1.5732
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1111.4566
Zero-point vibrational energy (Hartree): 0.136223
Internal energy at 0 K (Hartree): -421.843309
Internal energy at 298.15 K (Hartree): -421.835737
Enthalpy at 298.15 K (Hartree): -421.834793
Free energy at 298.15 K (Hartree): -421.875743
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1747.338343567
Atomization energy at 298.15 K (kcal/mol): -1757.69663463
Atomization enthalpy at 298.15 K (kcal/mol): -1767.179550638
Atomization free energy at 298.15 K (kcal/mol): -1631.551010396