Molecule SMILES: CC(O)C1(CC1C)C=O
Rotational constants A, B, C (GHz): 2.05268, 1.37387, 1.18192
Dipole moment mu (Debye): 3.2436
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1210.857
Zero-point vibrational energy (Hartree): 0.180167
Internal energy at 0 K (Hartree): -424.234576
Internal energy at 298.15 K (Hartree): -424.224541
Enthalpy at 298.15 K (Hartree): -424.223596
Free energy at 298.15 K (Hartree): -424.269151
Heat capacity at 298.15 K (cal/mol K): 37.394
Atomization energy at 0 K (kcal/mol): -1992.1766676421
Atomization energy at 298.15 K (kcal/mol): -2004.5436150141
Atomization enthalpy at 298.15 K (kcal/mol): -2016.397887533
Atomization free energy at 298.15 K (kcal/mol): -1850.9909076961