Molecule SMILES: N=CN1CCNCC1=O
Rotational constants A, B, C (GHz): 2.55946, 1.50242, 0.98306
Dipole moment mu (Debye): 1.6927
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1174.0346
Zero-point vibrational energy (Hartree): 0.151054
Internal energy at 0 K (Hartree): -435.302113
Internal energy at 298.15 K (Hartree): -435.294019
Enthalpy at 298.15 K (Hartree): -435.293075
Free energy at 298.15 K (Hartree): -435.335057
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1725.420081706
Atomization energy at 298.15 K (kcal/mol): -1736.338110797
Atomization enthalpy at 298.15 K (kcal/mol): -1746.41402281
Atomization free energy at 298.15 K (kcal/mol): -1602.599000154