Molecule SMILES: OC12C3CC4OC(C13)C24
Rotational constants A, B, C (GHz): 3.29808, 1.77986, 1.5877
Dipole moment mu (Debye): 2.1722
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 879.397
Zero-point vibrational energy (Hartree): 0.137861
Internal energy at 0 K (Hartree): -421.773322
Internal energy at 298.15 K (Hartree): -421.766931
Enthalpy at 298.15 K (Hartree): -421.765987
Free energy at 298.15 K (Hartree): -421.803655
Heat capacity at 298.15 K (cal/mol K): 27.159
Atomization energy at 0 K (kcal/mol): -1703.4208711841
Atomization energy at 298.15 K (kcal/mol): -1714.520250376
Atomization enthalpy at 298.15 K (kcal/mol): -1724.003166384
Atomization free energy at 298.15 K (kcal/mol): -1586.315141604