Molecule SMILES: C1OC1C1OC2CCC12
Rotational constants A, B, C (GHz): 3.79119, 1.13984, 1.02064
Dipole moment mu (Debye): 1.0291
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1212.6809
Zero-point vibrational energy (Hartree): 0.15974
Internal energy at 0 K (Hartree): -422.962417
Internal energy at 298.15 K (Hartree): -422.954566
Enthalpy at 298.15 K (Hartree): -422.953622
Free energy at 298.15 K (Hartree): -422.995777
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1821.7370656251
Atomization energy at 298.15 K (kcal/mol): -1833.6973871651
Atomization enthalpy at 298.15 K (kcal/mol): -1844.366295183
Atomization free energy at 298.15 K (kcal/mol): -1693.159844016