Molecule SMILES: OC1CN2CCOCC12
Rotational constants A, B, C (GHz): 2.55934, 1.73874, 1.41144
Dipole moment mu (Debye): 1.9834
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 999.0181
Zero-point vibrational energy (Hartree): 0.173911
Internal energy at 0 K (Hartree): -440.252711
Internal energy at 298.15 K (Hartree): -440.245085
Enthalpy at 298.15 K (Hartree): -440.244141
Free energy at 298.15 K (Hartree): -440.284682
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1854.952372013
Atomization energy at 298.15 K (kcal/mol): -1867.941808313
Atomization enthalpy at 298.15 K (kcal/mol): -1879.203712336
Atomization free energy at 298.15 K (kcal/mol): -1718.509952598