Molecule SMILES: N=C1NC=CCC1=O
Rotational constants A, B, C (GHz): 3.16154, 2.34532, 1.35748
Dipole moment mu (Debye): 5.1837
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 848.4694
Zero-point vibrational energy (Hartree): 0.108405
Internal energy at 0 K (Hartree): -378.750293
Internal energy at 298.15 K (Hartree): -378.743235
Enthalpy at 298.15 K (Hartree): -378.742291
Free energy at 298.15 K (Hartree): -378.783294
Heat capacity at 298.15 K (cal/mol K): 26.037
Atomization energy at 0 K (kcal/mol): -1432.285527446
Atomization energy at 298.15 K (kcal/mol): -1440.299444885
Atomization enthalpy at 298.15 K (kcal/mol): -1448.004000387
Atomization free energy at 298.15 K (kcal/mol): -1338.991881889