Molecule SMILES: CNC1=NCCCC1=O
Rotational constants A, B, C (GHz): 2.52807, 1.4507, 0.95885
Dipole moment mu (Debye): 0.6756
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1239.2119
Zero-point vibrational energy (Hartree): 0.160243
Internal energy at 0 K (Hartree): -419.250087
Internal energy at 298.15 K (Hartree): -419.240984
Enthalpy at 298.15 K (Hartree): -419.24004
Free energy at 298.15 K (Hartree): -419.284623
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -1841.377469816
Atomization energy at 298.15 K (kcal/mol): -1852.5515225791
Atomization enthalpy at 298.15 K (kcal/mol): -1863.220430597
Atomization free energy at 298.15 K (kcal/mol): -1713.178008625