Molecule SMILES: CCC1OC1(C)C(C)O
Rotational constants A, B, C (GHz): 3.15738, 0.87202, 0.85488
Dipole moment mu (Debye): 1.3161
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1542.9978
Zero-point vibrational energy (Hartree): 0.201992
Internal energy at 0 K (Hartree): -425.419615
Internal energy at 298.15 K (Hartree): -425.408362
Enthalpy at 298.15 K (Hartree): -425.407417
Free energy at 298.15 K (Hartree): -425.456322
Heat capacity at 298.15 K (cal/mol K): 40.66
Atomization energy at 0 K (kcal/mol): -2107.9476855791
Atomization energy at 298.15 K (kcal/mol): -2121.327432477
Atomization enthalpy at 298.15 K (kcal/mol): -2134.367697006
Atomization free energy at 298.15 K (kcal/mol): -1954.728813049