Molecule SMILES: CC(O)C1C2C3CC2C13
Rotational constants A, B, C (GHz): 4.06072, 1.06785, 0.98511
Dipole moment mu (Debye): 1.4102
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1285.3394
Zero-point vibrational energy (Hartree): 0.182304
Internal energy at 0 K (Hartree): -387.011854
Internal energy at 298.15 K (Hartree): -387.003479
Enthalpy at 298.15 K (Hartree): -387.002535
Free energy at 298.15 K (Hartree): -387.044877
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -1989.0924609071
Atomization energy at 298.15 K (kcal/mol): -2002.5017007281
Atomization enthalpy at 298.15 K (kcal/mol): -2014.356600756
Atomization free energy at 298.15 K (kcal/mol): -1847.188830665