Molecule SMILES: CN=C1CNCC(=O)N1
Rotational constants A, B, C (GHz): 2.62523, 1.34646, 0.92282
Dipole moment mu (Debye): 0.9739
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1248.7815
Zero-point vibrational energy (Hartree): 0.149653
Internal energy at 0 K (Hartree): -435.306408
Internal energy at 298.15 K (Hartree): -435.297799
Enthalpy at 298.15 K (Hartree): -435.296854
Free energy at 298.15 K (Hartree): -435.340148
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1728.115232861
Atomization energy at 298.15 K (kcal/mol): -1738.710094817
Atomization enthalpy at 298.15 K (kcal/mol): -1748.785379321
Atomization free energy at 298.15 K (kcal/mol): -1605.793648473