Molecule SMILES: O=C1NCC2CN12
Rotational constants A, B, C (GHz): 4.85181, 3.12954, 2.17195
Dipole moment mu (Debye): 4.8138
Isotropic polarizability alpha (Bohr^3): 53.56
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 595.8727
Zero-point vibrational energy (Hartree): 0.104468
Internal energy at 0 K (Hartree): -340.650391
Internal energy at 298.15 K (Hartree): -340.644748
Enthalpy at 298.15 K (Hartree): -340.643803
Free energy at 298.15 K (Hartree): -340.679801
Heat capacity at 298.15 K (cal/mol K): 21.177
Atomization energy at 0 K (kcal/mol): -1273.444174276
Atomization energy at 298.15 K (kcal/mol): -1281.456836697
Atomization enthalpy at 298.15 K (kcal/mol): -1288.568396194
Atomization free energy at 298.15 K (kcal/mol): -1187.024262305