Molecule SMILES: CCC(=O)C1C2CCC12
Rotational constants A, B, C (GHz): 3.95261, 0.99821, 0.91817
Dipole moment mu (Debye): 2.4594
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1380.7273
Zero-point vibrational energy (Hartree): 0.182086
Internal energy at 0 K (Hartree): -387.085285
Internal energy at 298.15 K (Hartree): -387.076188
Enthalpy at 298.15 K (Hartree): -387.075244
Free energy at 298.15 K (Hartree): -387.120076
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -2035.171074286
Atomization energy at 298.15 K (kcal/mol): -2048.127252609
Atomization enthalpy at 298.15 K (kcal/mol): -2059.982152637
Atomization free energy at 298.15 K (kcal/mol): -1894.376879956