Molecule SMILES: O=C1NC2CCNC2=C1
Rotational constants A, B, C (GHz): 4.39268, 1.2586, 1.02157
Dipole moment mu (Debye): 5.952
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1126.4728
Zero-point vibrational energy (Hartree): 0.14013
Internal energy at 0 K (Hartree): -418.063948
Internal energy at 298.15 K (Hartree): -418.056834
Enthalpy at 298.15 K (Hartree): -418.05589
Free energy at 298.15 K (Hartree): -418.095356
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1724.916191979
Atomization energy at 298.15 K (kcal/mol): -1735.561254655
Atomization enthalpy at 298.15 K (kcal/mol): -1745.044170663
Atomization free energy at 298.15 K (kcal/mol): -1608.124844408