Molecule SMILES: OCCC1C2NC1C2=O
Rotational constants A, B, C (GHz): 5.13643, 0.77934, 0.75632
Dipole moment mu (Debye): 1.8831
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1497.4851
Zero-point vibrational energy (Hartree): 0.147455
Internal energy at 0 K (Hartree): -439.016338
Internal energy at 298.15 K (Hartree): -439.00772
Enthalpy at 298.15 K (Hartree): -439.006776
Free energy at 298.15 K (Hartree): -439.050359
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1706.9688070701
Atomization energy at 298.15 K (kcal/mol): -1717.5586489541
Atomization enthalpy at 298.15 K (kcal/mol): -1727.634560967
Atomization free energy at 298.15 K (kcal/mol): -1585.183742877