Molecule SMILES: C1C2C3COCCC1C23
Rotational constants A, B, C (GHz): 2.53987, 1.87149, 1.36716
Dipole moment mu (Debye): 1.3158
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1011.7748
Zero-point vibrational energy (Hartree): 0.186485
Internal energy at 0 K (Hartree): -387.060154
Internal energy at 298.15 K (Hartree): -387.053105
Enthalpy at 298.15 K (Hartree): -387.052161
Free energy at 298.15 K (Hartree): -387.091188
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -2019.4011456071
Atomization energy at 298.15 K (kcal/mol): -2033.6424623621
Atomization enthalpy at 298.15 K (kcal/mol): -2045.49736239
Atomization free energy at 298.15 K (kcal/mol): -1876.249399964