Molecule SMILES: CC1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.75757, 1.66847, 1.31675
Dipole moment mu (Debye): 3.3217
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 948.3989
Zero-point vibrational energy (Hartree): 0.12884
Internal energy at 0 K (Hartree): -383.725303
Internal energy at 298.15 K (Hartree): -383.717505
Enthalpy at 298.15 K (Hartree): -383.716561
Free energy at 298.15 K (Hartree): -383.757648
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1577.1365674611
Atomization energy at 298.15 K (kcal/mol): -1586.4638612371
Atomization enthalpy at 298.15 K (kcal/mol): -1595.354408749
Atomization free energy at 298.15 K (kcal/mol): -1470.4205043941