Molecule SMILES: OC12C3CC1CC(=O)C23
Rotational constants A, B, C (GHz): 2.76627, 1.5677, 1.40868
Dipole moment mu (Debye): 2.5114
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 978.4623
Zero-point vibrational energy (Hartree): 0.136753
Internal energy at 0 K (Hartree): -421.822671
Internal energy at 298.15 K (Hartree): -421.815436
Enthalpy at 298.15 K (Hartree): -421.814492
Free energy at 298.15 K (Hartree): -421.854105
Heat capacity at 298.15 K (cal/mol K): 29.22
Atomization energy at 0 K (kcal/mol): -1734.3878128251
Atomization energy at 298.15 K (kcal/mol): -1744.957574421
Atomization enthalpy at 298.15 K (kcal/mol): -1754.440490429
Atomization free energy at 298.15 K (kcal/mol): -1617.9729706541