Molecule SMILES: CCC(C)(OC)C(C)C
Rotational constants A, B, C (GHz): 1.78556, 1.39062, 1.06409
Dipole moment mu (Debye): 1.0069
Isotropic polarizability alpha (Bohr^3): 91.76
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1380.8121
Zero-point vibrational energy (Hartree): 0.2485
Internal energy at 0 K (Hartree): -390.695049
Internal energy at 298.15 K (Hartree): -390.682997
Enthalpy at 298.15 K (Hartree): -390.682053
Free energy at 298.15 K (Hartree): -390.731635
Heat capacity at 298.15 K (cal/mol K): 44.863
Atomization energy at 0 K (kcal/mol): -2416.77561242
Atomization energy at 298.15 K (kcal/mol): -2433.2088181121
Atomization enthalpy at 298.15 K (kcal/mol): -2448.62169417
Atomization free energy at 298.15 K (kcal/mol): -2236.994911429