Molecule SMILES: CN=C1CCNC(=O)N1
Rotational constants A, B, C (GHz): 2.68904, 1.3483, 0.92978
Dipole moment mu (Debye): 2.2231
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1241.5614
Zero-point vibrational energy (Hartree): 0.149995
Internal energy at 0 K (Hartree): -435.332612
Internal energy at 298.15 K (Hartree): -435.324015
Enthalpy at 298.15 K (Hartree): -435.323071
Free energy at 298.15 K (Hartree): -435.366139
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1744.558478697
Atomization energy at 298.15 K (kcal/mol): -1755.160870761
Atomization enthalpy at 298.15 K (kcal/mol): -1765.236782774
Atomization free energy at 298.15 K (kcal/mol): -1622.103234892