Molecule SMILES: CC1(O)CC(CC=O)C1
Rotational constants A, B, C (GHz): 3.42631, 0.84698, 0.8139
Dipole moment mu (Debye): 3.1052
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1490.2642
Zero-point vibrational energy (Hartree): 0.179418
Internal energy at 0 K (Hartree): -424.229063
Internal energy at 298.15 K (Hartree): -424.219043
Enthalpy at 298.15 K (Hartree): -424.218099
Free energy at 298.15 K (Hartree): -424.264981
Heat capacity at 298.15 K (cal/mol K): 36.713
Atomization energy at 0 K (kcal/mol): -1988.7172105251
Atomization energy at 298.15 K (kcal/mol): -2001.0935705321
Atomization enthalpy at 298.15 K (kcal/mol): -2012.94847056
Atomization free energy at 298.15 K (kcal/mol): -1848.374195166