Molecule SMILES: O=C1OC2CCCOC12
Rotational constants A, B, C (GHz): 2.54912, 1.73446, 1.41967
Dipole moment mu (Debye): 3.7254
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 964.0543
Zero-point vibrational energy (Hartree): 0.138152
Internal energy at 0 K (Hartree): -458.990723
Internal energy at 298.15 K (Hartree): -458.983322
Enthalpy at 298.15 K (Hartree): -458.982378
Free energy at 298.15 K (Hartree): -459.023336
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1703.1661025301
Atomization energy at 298.15 K (kcal/mol): -1713.6310701231
Atomization enthalpy at 298.15 K (kcal/mol): -1723.113986131
Atomization free energy at 298.15 K (kcal/mol): -1587.2350697981