Molecule SMILES: CC(C)(C)COCCO
Rotational constants A, B, C (GHz): 3.12521, 0.73889, 0.70487
Dipole moment mu (Debye): 2.0898
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1777.4247
Zero-point vibrational energy (Hartree): 0.225649
Internal energy at 0 K (Hartree): -426.627407
Internal energy at 298.15 K (Hartree): -426.615759
Enthalpy at 298.15 K (Hartree): -426.614815
Free energy at 298.15 K (Hartree): -426.66484
Heat capacity at 298.15 K (cal/mol K): 42.294
Atomization energy at 0 K (kcal/mol): -2237.9964157931
Atomization energy at 298.15 K (kcal/mol): -2252.9054021241
Atomization enthalpy at 298.15 K (kcal/mol): -2267.1322861721
Atomization free energy at 298.15 K (kcal/mol): -2071.8621530251