Molecule SMILES: OC1CCOC(=N)CC1
Rotational constants A, B, C (GHz): 2.71697, 1.32553, 1.02341
Dipole moment mu (Debye): 2.9174
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1196.8755
Zero-point vibrational energy (Hartree): 0.172218
Internal energy at 0 K (Hartree): -440.293757
Internal energy at 298.15 K (Hartree): -440.284992
Enthalpy at 298.15 K (Hartree): -440.284048
Free energy at 298.15 K (Hartree): -440.3273
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1880.7091064271
Atomization energy at 298.15 K (kcal/mol): -1892.983809976
Atomization enthalpy at 298.15 K (kcal/mol): -1904.245713999
Atomization free energy at 298.15 K (kcal/mol): -1745.25313116