Molecule SMILES: COC(C)C(C)C
Rotational constants A, B, C (GHz): 3.71059, 1.85443, 1.34447
Dipole moment mu (Debye): 0.9884
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 977.8871
Zero-point vibrational energy (Hartree): 0.192185
Internal energy at 0 K (Hartree): -312.122262
Internal energy at 298.15 K (Hartree): -312.112762
Enthalpy at 298.15 K (Hartree): -312.111818
Free energy at 298.15 K (Hartree): -312.156025
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -1865.727956561
Atomization energy at 298.15 K (kcal/mol): -1878.429993739
Atomization enthalpy at 298.15 K (kcal/mol): -1890.286148785
Atomization free energy at 298.15 K (kcal/mol): -1729.171958017