Molecule SMILES: OCC12C3CC1CN23
Rotational constants A, B, C (GHz): 4.1667, 1.7734, 1.6362
Dipole moment mu (Debye): 1.5878
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 847.8149
Zero-point vibrational energy (Hartree): 0.143794
Internal energy at 0 K (Hartree): -363.788724
Internal energy at 298.15 K (Hartree): -363.781871
Enthalpy at 298.15 K (Hartree): -363.780927
Free energy at 298.15 K (Hartree): -363.819901
Heat capacity at 298.15 K (cal/mol K): 26.599
Atomization energy at 0 K (kcal/mol): -1604.6628772551
Atomization energy at 298.15 K (kcal/mol): -1615.47171978
Atomization enthalpy at 298.15 K (kcal/mol): -1624.955263297
Atomization free energy at 298.15 K (kcal/mol): -1490.476319543