Molecule SMILES: N=C1NCCNCC1=O
Rotational constants A, B, C (GHz): 2.39441, 1.64118, 1.05701
Dipole moment mu (Debye): 3.406
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1122.9687
Zero-point vibrational energy (Hartree): 0.15098
Internal energy at 0 K (Hartree): -435.278112
Internal energy at 298.15 K (Hartree): -435.269984
Enthalpy at 298.15 K (Hartree): -435.26904
Free energy at 298.15 K (Hartree): -435.311157
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1710.359238197
Atomization energy at 298.15 K (kcal/mol): -1721.255931982
Atomization enthalpy at 298.15 K (kcal/mol): -1731.331843995
Atomization free energy at 298.15 K (kcal/mol): -1587.601535054