Molecule SMILES: O=C1NC2C(CC#N)C12
Rotational constants A, B, C (GHz): 3.08824, 1.16396, 0.99086
Dipole moment mu (Debye): 5.528
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1171.578
Zero-point vibrational energy (Hartree): 0.113291
Internal energy at 0 K (Hartree): -416.808925
Internal energy at 298.15 K (Hartree): -416.801167
Enthalpy at 298.15 K (Hartree): -416.800223
Free energy at 298.15 K (Hartree): -416.842072
Heat capacity at 298.15 K (cal/mol K): 28.635
Atomization energy at 0 K (kcal/mol): -1565.229584186
Atomization energy at 298.15 K (kcal/mol): -1573.6934255781
Atomization enthalpy at 298.15 K (kcal/mol): -1581.990349576
Atomization free energy at 298.15 K (kcal/mol): -1462.900436538