Molecule SMILES: N=CN1C=NCCC1=O
Rotational constants A, B, C (GHz): 2.643, 1.59301, 1.02195
Dipole moment mu (Debye): 0.932
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1113.5645
Zero-point vibrational energy (Hartree): 0.126666
Internal energy at 0 K (Hartree): -434.117671
Internal energy at 298.15 K (Hartree): -434.10995
Enthalpy at 298.15 K (Hartree): -434.109006
Free energy at 298.15 K (Hartree): -434.150208
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1610.023686642
Atomization energy at 298.15 K (kcal/mol): -1619.398671102
Atomization enthalpy at 298.15 K (kcal/mol): -1628.288591105
Atomization free energy at 298.15 K (kcal/mol): -1500.318170699