Molecule SMILES: N=C1NCCCNC1=O
Rotational constants A, B, C (GHz): 2.42913, 1.63484, 1.02053
Dipole moment mu (Debye): 5.3926
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1143.8799
Zero-point vibrational energy (Hartree): 0.151888
Internal energy at 0 K (Hartree): -435.304767
Internal energy at 298.15 K (Hartree): -435.296732
Enthalpy at 298.15 K (Hartree): -435.295788
Free energy at 298.15 K (Hartree): -435.337911
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1727.085490592
Atomization energy at 298.15 K (kcal/mol): -1738.040542714
Atomization enthalpy at 298.15 K (kcal/mol): -1748.116454727
Atomization free energy at 298.15 K (kcal/mol): -1604.38991084