Molecule SMILES: N=C1CCNC(=O)N1
Rotational constants A, B, C (GHz): 3.5068, 1.94608, 1.29589
Dipole moment mu (Debye): 2.2572
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 894.411
Zero-point vibrational energy (Hartree): 0.122639
Internal energy at 0 K (Hartree): -396.049056
Internal energy at 298.15 K (Hartree): -396.042158
Enthalpy at 298.15 K (Hartree): -396.041214
Free energy at 298.15 K (Hartree): -396.080285
Heat capacity at 298.15 K (cal/mol K): 26.168
Atomization energy at 0 K (kcal/mol): -1470.815207555
Atomization energy at 298.15 K (kcal/mol): -1479.817451669
Atomization enthalpy at 298.15 K (kcal/mol): -1488.115003176
Atomization free energy at 298.15 K (kcal/mol): -1369.416028245