Molecule SMILES: N=COCC1=CN=CO1
Rotational constants A, B, C (GHz): 4.27871, 0.94743, 0.83987
Dipole moment mu (Debye): 3.336
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1326.267
Zero-point vibrational energy (Hartree): 0.113564
Internal energy at 0 K (Hartree): -453.962806
Internal energy at 298.15 K (Hartree): -453.954797
Enthalpy at 298.15 K (Hartree): -453.953853
Free energy at 298.15 K (Hartree): -453.997191
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1525.115443852
Atomization energy at 298.15 K (kcal/mol): -1533.421152976
Atomization enthalpy at 298.15 K (kcal/mol): -1541.718076974
Atomization free energy at 298.15 K (kcal/mol): -1423.307128674