Molecule SMILES: OCC1COC=N1
Rotational constants A, B, C (GHz): 6.34099, 1.95214, 1.61525
Dipole moment mu (Debye): 2.0715
Isotropic polarizability alpha (Bohr^3): 53.63
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 740.368
Zero-point vibrational energy (Hartree): 0.115312
Internal energy at 0 K (Hartree): -361.720088
Internal energy at 298.15 K (Hartree): -361.713656
Enthalpy at 298.15 K (Hartree): -361.712712
Free energy at 298.15 K (Hartree): -361.750879
Heat capacity at 298.15 K (cal/mol K): 22.902
Atomization energy at 0 K (kcal/mol): -1329.10798763
Atomization energy at 298.15 K (kcal/mol): -1337.514098194
Atomization enthalpy at 298.15 K (kcal/mol): -1345.219281205
Atomization free energy at 298.15 K (kcal/mol): -1236.921267949