Molecule SMILES: OC12C3CC11COC2C31
Rotational constants A, B, C (GHz): 2.69191, 2.0586, 1.74929
Dipole moment mu (Debye): 0.8013
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 853.4706
Zero-point vibrational energy (Hartree): 0.137249
Internal energy at 0 K (Hartree): -421.728477
Internal energy at 298.15 K (Hartree): -421.721857
Enthalpy at 298.15 K (Hartree): -421.720912
Free energy at 298.15 K (Hartree): -421.759
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1675.2802300791
Atomization energy at 298.15 K (kcal/mol): -1686.23590971
Atomization enthalpy at 298.15 K (kcal/mol): -1695.718198209
Atomization free energy at 298.15 K (kcal/mol): -1558.2937272091