Molecule SMILES: COC(C(C)C)C1CO1
Rotational constants A, B, C (GHz): 1.91912, 1.29308, 0.94898
Dipole moment mu (Debye): 1.807
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1383.932
Zero-point vibrational energy (Hartree): 0.202778
Internal energy at 0 K (Hartree): -425.396897
Internal energy at 298.15 K (Hartree): -425.386052
Enthalpy at 298.15 K (Hartree): -425.385108
Free energy at 298.15 K (Hartree): -425.433181
Heat capacity at 298.15 K (cal/mol K): 38.783
Atomization energy at 0 K (kcal/mol): -2093.6919361171
Atomization energy at 298.15 K (kcal/mol): -2107.327706687
Atomization enthalpy at 298.15 K (kcal/mol): -2120.368598725
Atomization free energy at 298.15 K (kcal/mol): -1940.2076272801