Molecule SMILES: CCC1OCOC1C
Rotational constants A, B, C (GHz): 2.88666, 1.79116, 1.2476
Dipole moment mu (Debye): 1.2411
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1038.2355
Zero-point vibrational energy (Hartree): 0.177058
Internal energy at 0 K (Hartree): -386.151243
Internal energy at 298.15 K (Hartree): -386.14265
Enthalpy at 298.15 K (Hartree): -386.141706
Free energy at 298.15 K (Hartree): -386.184522
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1843.7325110931
Atomization energy at 298.15 K (kcal/mol): -1856.11514619
Atomization enthalpy at 298.15 K (kcal/mol): -1867.377677722
Atomization free energy at 298.15 K (kcal/mol): -1710.860617888