Molecule SMILES: CC(C)C1CCOCO1
Rotational constants A, B, C (GHz): 3.06251, 1.08617, 0.97101
Dipole moment mu (Debye): 1.6783
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1348.6863
Zero-point vibrational energy (Hartree): 0.206489
Internal energy at 0 K (Hartree): -425.4405
Internal energy at 298.15 K (Hartree): -425.431167
Enthalpy at 298.15 K (Hartree): -425.430223
Free energy at 298.15 K (Hartree): -425.474492
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -2121.0532110441
Atomization energy at 298.15 K (kcal/mol): -2135.6377752221
Atomization enthalpy at 298.15 K (kcal/mol): -2148.6786672601
Atomization free energy at 298.15 K (kcal/mol): -1966.1306515791