Molecule SMILES: OC12CC(C1)CC21CO1
Rotational constants A, B, C (GHz): 2.55778, 1.85743, 1.42396
Dipole moment mu (Debye): 2.6734
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 972.8849
Zero-point vibrational energy (Hartree): 0.160071
Internal energy at 0 K (Hartree): -422.994181
Internal energy at 298.15 K (Hartree): -422.986643
Enthalpy at 298.15 K (Hartree): -422.985699
Free energy at 298.15 K (Hartree): -423.025689
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1841.6692615011
Atomization energy at 298.15 K (kcal/mol): -1853.8259933581
Atomization enthalpy at 298.15 K (kcal/mol): -1864.494901376
Atomization free energy at 298.15 K (kcal/mol): -1711.929893224