Molecule SMILES: O=C1NCC2C3CN1C23
Rotational constants A, B, C (GHz): 2.99892, 1.89249, 1.39934
Dipole moment mu (Debye): 4.7585
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 922.101
Zero-point vibrational energy (Hartree): 0.139766
Internal energy at 0 K (Hartree): -417.996931
Internal energy at 298.15 K (Hartree): -417.990165
Enthalpy at 298.15 K (Hartree): -417.989221
Free energy at 298.15 K (Hartree): -418.028251
Heat capacity at 298.15 K (cal/mol K): 26.951
Atomization energy at 0 K (kcal/mol): -1682.8624213261
Atomization energy at 298.15 K (kcal/mol): -1693.7258571341
Atomization enthalpy at 298.15 K (kcal/mol): -1703.208773142
Atomization free energy at 298.15 K (kcal/mol): -1566.015852963