Molecule SMILES: NC(=N)C(=O)CC1CN1
Rotational constants A, B, C (GHz): 3.21268, 1.03351, 0.81264
Dipole moment mu (Debye): 2.1
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1381.4339
Zero-point vibrational energy (Hartree): 0.148027
Internal energy at 0 K (Hartree): -435.253632
Internal energy at 298.15 K (Hartree): -435.244394
Enthalpy at 298.15 K (Hartree): -435.24345
Free energy at 298.15 K (Hartree): -435.288783
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1694.997817877
Atomization energy at 298.15 K (kcal/mol): -1705.197976672
Atomization enthalpy at 298.15 K (kcal/mol): -1715.273888685
Atomization free energy at 298.15 K (kcal/mol): -1573.561648688