Molecule SMILES: CC(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 4.12044, 1.33801, 1.13542
Dipole moment mu (Debye): 2.3554
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 1075.2709
Zero-point vibrational energy (Hartree): 0.152424
Internal energy at 0 K (Hartree): -384.892125
Internal energy at 298.15 K (Hartree): -384.883814
Enthalpy at 298.15 K (Hartree): -384.882869
Free energy at 298.15 K (Hartree): -384.925425
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1681.4762539451
Atomization energy at 298.15 K (kcal/mol): -1692.258741092
Atomization enthalpy at 298.15 K (kcal/mol): -1702.334653105
Atomization free energy at 298.15 K (kcal/mol): -1561.9885002011