Molecule SMILES: CCC12C3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.60643, 1.57273, 1.22684
Dipole moment mu (Debye): 3.2834
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1091.4133
Zero-point vibrational energy (Hartree): 0.159395
Internal energy at 0 K (Hartree): -385.868656
Internal energy at 298.15 K (Hartree): -385.860529
Enthalpy at 298.15 K (Hartree): -385.859585
Free energy at 298.15 K (Hartree): -385.901584
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1899.5770470391
Atomization energy at 298.15 K (kcal/mol): -1911.3648036041
Atomization enthalpy at 298.15 K (kcal/mol): -1922.033711622
Atomization free energy at 298.15 K (kcal/mol): -1770.9847652141