Molecule SMILES: C1CC2OCCCOC12
Rotational constants A, B, C (GHz): 2.78161, 1.57851, 1.12612
Dipole moment mu (Debye): 1.569
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1128.7951
Zero-point vibrational energy (Hartree): 0.184679
Internal energy at 0 K (Hartree): -424.212556
Internal energy at 298.15 K (Hartree): -424.204731
Enthalpy at 298.15 K (Hartree): -424.203787
Free energy at 298.15 K (Hartree): -424.244963
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1978.3589194621
Atomization energy at 298.15 K (kcal/mol): -1992.112661724
Atomization enthalpy at 298.15 K (kcal/mol): -2003.967561752
Atomization free energy at 298.15 K (kcal/mol): -1835.812720004