Molecule SMILES: C1C(CO1)N=C(CO)N
Rotational constants A, B, C (GHz): 3.26671, 0.90697, 0.7678
Dipole moment mu (Debye): 4.2913
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1483.1913
Zero-point vibrational energy (Hartree): 0.15843
Internal energy at 0 K (Hartree): -456.317256
Internal energy at 298.15 K (Hartree): -456.307596
Enthalpy at 298.15 K (Hartree): -456.306652
Free energy at 298.15 K (Hartree): -456.352839
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -1746.850769074
Atomization energy at 298.15 K (kcal/mol): -1757.674671815
Atomization enthalpy at 298.15 K (kcal/mol): -1768.343579833
Atomization free energy at 298.15 K (kcal/mol): -1619.052286134