Molecule SMILES: C1COCCCOC1
Rotational constants A, B, C (GHz): 2.51273, 2.29984, 1.40916
Dipole moment mu (Debye): 1.116
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 938.294
Zero-point vibrational energy (Hartree): 0.1794
Internal energy at 0 K (Hartree): -386.127688
Internal energy at 298.15 K (Hartree): -386.120043
Enthalpy at 298.15 K (Hartree): -386.119099
Free energy at 298.15 K (Hartree): -386.159556
Heat capacity at 298.15 K (cal/mol K): 29.448
Atomization energy at 0 K (kcal/mol): -1828.951536598
Atomization energy at 298.15 K (kcal/mol): -1841.929050227
Atomization enthalpy at 298.15 K (kcal/mol): -1853.191581759
Atomization free energy at 298.15 K (kcal/mol): -1695.194228194