Molecule SMILES: N=COCC1=CON=N1
Rotational constants A, B, C (GHz): 6.5774, 0.76634, 0.68934
Dipole moment mu (Debye): 3.1467
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1507.3589
Zero-point vibrational energy (Hartree): 0.10003
Internal energy at 0 K (Hartree): -469.967455
Internal energy at 298.15 K (Hartree): -469.959163
Enthalpy at 298.15 K (Hartree): -469.958219
Free energy at 298.15 K (Hartree): -470.003484
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1379.428561849
Atomization energy at 298.15 K (kcal/mol): -1386.6675056731
Atomization enthalpy at 298.15 K (kcal/mol): -1394.371433666
Atomization free energy at 298.15 K (kcal/mol): -1285.0292454341