Molecule SMILES: OC12C3NC1C(C#N)C23
Rotational constants A, B, C (GHz): 2.97029, 1.5025, 1.22585
Dipole moment mu (Debye): 4.5787
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1003.5092
Zero-point vibrational energy (Hartree): 0.113716
Internal energy at 0 K (Hartree): -416.739381
Internal energy at 298.15 K (Hartree): -416.732193
Enthalpy at 298.15 K (Hartree): -416.731249
Free energy at 298.15 K (Hartree): -416.771013
Heat capacity at 298.15 K (cal/mol K): 28.084
Atomization energy at 0 K (kcal/mol): -1521.59009829
Atomization energy at 298.15 K (kcal/mol): -1530.4116198121
Atomization enthalpy at 298.15 K (kcal/mol): -1538.70854381
Atomization free energy at 298.15 K (kcal/mol): -1418.310274507