Molecule SMILES: C1OC11COC11CCC1
Rotational constants A, B, C (GHz): 2.52043, 1.6256, 1.28246
Dipole moment mu (Debye): 1.6185
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1057.2087
Zero-point vibrational energy (Hartree): 0.158753
Internal energy at 0 K (Hartree): -422.973586
Internal energy at 298.15 K (Hartree): -422.965569
Enthalpy at 298.15 K (Hartree): -422.964625
Free energy at 298.15 K (Hartree): -423.006339
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1828.7457136461
Atomization energy at 298.15 K (kcal/mol): -1840.601868692
Atomization enthalpy at 298.15 K (kcal/mol): -1851.27077671
Atomization free energy at 298.15 K (kcal/mol): -1699.7875940741