Molecule SMILES: N=COCC1NC1C=O
Rotational constants A, B, C (GHz): 4.69243, 0.70917, 0.68083
Dipole moment mu (Debye): 1.6417
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1617.3513
Zero-point vibrational energy (Hartree): 0.134552
Internal energy at 0 K (Hartree): -455.113026
Internal energy at 298.15 K (Hartree): -455.103735
Enthalpy at 298.15 K (Hartree): -455.10279
Free energy at 298.15 K (Hartree): -455.148825
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1619.037225918
Atomization energy at 298.15 K (kcal/mol): -1628.315573992
Atomization enthalpy at 298.15 K (kcal/mol): -1637.797862491
Atomization free energy at 298.15 K (kcal/mol): -1504.745246694