Molecule SMILES: CCC1(C)COCCO1
Rotational constants A, B, C (GHz): 2.93097, 1.20796, 1.09924
Dipole moment mu (Debye): 0.1336
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1252.4399
Zero-point vibrational energy (Hartree): 0.205759
Internal energy at 0 K (Hartree): -425.433889
Internal energy at 298.15 K (Hartree): -425.424487
Enthalpy at 298.15 K (Hartree): -425.423543
Free energy at 298.15 K (Hartree): -425.467496
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -2116.9047490451
Atomization energy at 298.15 K (kcal/mol): -2131.4460151021
Atomization enthalpy at 298.15 K (kcal/mol): -2144.48690714
Atomization free energy at 298.15 K (kcal/mol): -1961.740598615