Molecule SMILES: CC1COCCC2OC12
Rotational constants A, B, C (GHz): 2.4016, 1.63027, 1.11689
Dipole moment mu (Debye): 1.0826
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1149.4663
Zero-point vibrational energy (Hartree): 0.183966
Internal energy at 0 K (Hartree): -424.216018
Internal energy at 298.15 K (Hartree): -424.207661
Enthalpy at 298.15 K (Hartree): -424.206716
Free energy at 298.15 K (Hartree): -424.248789
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1980.5313556201
Atomization energy at 298.15 K (kcal/mol): -1993.951263094
Atomization enthalpy at 298.15 K (kcal/mol): -2005.805535613
Atomization free energy at 298.15 K (kcal/mol): -1838.213569438