Molecule SMILES: CC(O)C(C=O)C1CC1
Rotational constants A, B, C (GHz): 1.7928, 1.42021, 0.9522
Dipole moment mu (Debye): 2.769
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1323.7911
Zero-point vibrational energy (Hartree): 0.179494
Internal energy at 0 K (Hartree): -424.219734
Internal energy at 298.15 K (Hartree): -424.209286
Enthalpy at 298.15 K (Hartree): -424.208341
Free energy at 298.15 K (Hartree): -424.256671
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -1982.8631790641
Atomization energy at 298.15 K (kcal/mol): -1994.970965219
Atomization enthalpy at 298.15 K (kcal/mol): -2006.825237738
Atomization free energy at 298.15 K (kcal/mol): -1843.1595953761