Molecule SMILES: O=C1NCCC1N1CC1
Rotational constants A, B, C (GHz): 2.70809, 1.46079, 1.0664
Dipole moment mu (Debye): 3.0612
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1152.8745
Zero-point vibrational energy (Hartree): 0.161454
Internal energy at 0 K (Hartree): -419.219349
Internal energy at 298.15 K (Hartree): -419.211155
Enthalpy at 298.15 K (Hartree): -419.21021
Free energy at 298.15 K (Hartree): -419.252568
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1822.0890981741
Atomization energy at 298.15 K (kcal/mol): -1833.8335566181
Atomization enthalpy at 298.15 K (kcal/mol): -1844.501837127
Atomization free energy at 298.15 K (kcal/mol): -1693.0632076301