Molecule SMILES: OCC12NC1COC2=N
Rotational constants A, B, C (GHz): 2.75475, 1.61248, 1.15761
Dipole moment mu (Debye): 3.9284
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1049.8617
Zero-point vibrational energy (Hartree): 0.138004
Internal energy at 0 K (Hartree): -455.131419
Internal energy at 298.15 K (Hartree): -455.123698
Enthalpy at 298.15 K (Hartree): -455.122754
Free energy at 298.15 K (Hartree): -455.163663
Heat capacity at 298.15 K (cal/mol K): 29.7
Atomization energy at 0 K (kcal/mol): -1630.578998955
Atomization energy at 298.15 K (kcal/mol): -1640.842536159
Atomization enthalpy at 298.15 K (kcal/mol): -1650.325452167
Atomization free energy at 298.15 K (kcal/mol): -1514.056225236