Molecule SMILES: OC12C3CC3C3C1OC23
Rotational constants A, B, C (GHz): 3.0019, 1.97891, 1.48877
Dipole moment mu (Debye): 1.6092
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 889.6758
Zero-point vibrational energy (Hartree): 0.137243
Internal energy at 0 K (Hartree): -421.740871
Internal energy at 298.15 K (Hartree): -421.734499
Enthalpy at 298.15 K (Hartree): -421.733555
Free energy at 298.15 K (Hartree): -421.771124
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1683.0575766251
Atomization energy at 298.15 K (kcal/mol): -1694.1688784881
Atomization enthalpy at 298.15 K (kcal/mol): -1703.651794496
Atomization free energy at 298.15 K (kcal/mol): -1565.9016463251