Molecule SMILES: O=C1CC2OCC=C2N1
Rotational constants A, B, C (GHz): 4.4275, 1.27495, 1.03174
Dipole moment mu (Debye): 2.7388
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1100.0288
Zero-point vibrational energy (Hartree): 0.126705
Internal energy at 0 K (Hartree): -437.928175
Internal energy at 298.15 K (Hartree): -437.921194
Enthalpy at 298.15 K (Hartree): -437.92025
Free energy at 298.15 K (Hartree): -437.959646
Heat capacity at 298.15 K (cal/mol K): 27.447
Atomization energy at 0 K (kcal/mol): -1651.9883510171
Atomization energy at 298.15 K (kcal/mol): -1661.828319646
Atomization enthalpy at 298.15 K (kcal/mol): -1670.718239649
Atomization free energy at 298.15 K (kcal/mol): -1541.9741006461