Molecule SMILES: CC1(CC1)C(O)CC=O
Rotational constants A, B, C (GHz): 2.87511, 0.89266, 0.83966
Dipole moment mu (Debye): 3.4329
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1479.04
Zero-point vibrational energy (Hartree): 0.179242
Internal energy at 0 K (Hartree): -424.221535
Internal energy at 298.15 K (Hartree): -424.211179
Enthalpy at 298.15 K (Hartree): -424.210235
Free energy at 298.15 K (Hartree): -424.257485
Heat capacity at 298.15 K (cal/mol K): 37.571
Atomization energy at 0 K (kcal/mol): -1983.9933227731
Atomization energy at 298.15 K (kcal/mol): -1996.1588397561
Atomization enthalpy at 298.15 K (kcal/mol): -2008.0137397841
Atomization free energy at 298.15 K (kcal/mol): -1843.670387702