Molecule SMILES: OC12C3CC(CC13)C2=O
Rotational constants A, B, C (GHz): 2.48777, 2.01337, 1.5607
Dipole moment mu (Debye): 2.4595
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 904.0125
Zero-point vibrational energy (Hartree): 0.137925
Internal energy at 0 K (Hartree): -421.848602
Internal energy at 298.15 K (Hartree): -421.84157
Enthalpy at 298.15 K (Hartree): -421.840626
Free energy at 298.15 K (Hartree): -421.879759
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1750.6597487041
Atomization energy at 298.15 K (kcal/mol): -1761.3568946271
Atomization enthalpy at 298.15 K (kcal/mol): -1770.839810635
Atomization free energy at 298.15 K (kcal/mol): -1634.07108654