Molecule SMILES: O=CC12CC1OC(=O)C2
Rotational constants A, B, C (GHz): 3.17609, 1.322, 1.06048
Dipole moment mu (Debye): 3.823
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1090.8274
Zero-point vibrational energy (Hartree): 0.112156
Internal energy at 0 K (Hartree): -457.803998
Internal energy at 298.15 K (Hartree): -457.796541
Enthalpy at 298.15 K (Hartree): -457.795597
Free energy at 298.15 K (Hartree): -457.836291
Heat capacity at 298.15 K (cal/mol K): 27.986
Atomization energy at 0 K (kcal/mol): -1586.3371044191
Atomization energy at 298.15 K (kcal/mol): -1594.9898260201
Atomization enthalpy at 298.15 K (kcal/mol): -1603.286750018
Atomization free energy at 298.15 K (kcal/mol): -1483.576230579