Molecule SMILES: CC12CC1(CO2)C=O
Rotational constants A, B, C (GHz): 3.25214, 1.91997, 1.53855
Dipole moment mu (Debye): 1.4868
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 862.8234
Zero-point vibrational energy (Hartree): 0.128773
Internal energy at 0 K (Hartree): -383.716102
Internal energy at 298.15 K (Hartree): -383.708424
Enthalpy at 298.15 K (Hartree): -383.70748
Free energy at 298.15 K (Hartree): -383.747964
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1571.362857152
Atomization energy at 298.15 K (kcal/mol): -1580.765452008
Atomization enthalpy at 298.15 K (kcal/mol): -1589.65599952
Atomization free energy at 298.15 K (kcal/mol): -1464.3437072381