Molecule SMILES: O=C1NC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.71562, 1.71198, 1.25378
Dipole moment mu (Debye): 6.5386
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 976.1495
Zero-point vibrational energy (Hartree): 0.114832
Internal energy at 0 K (Hartree): -416.829316
Internal energy at 298.15 K (Hartree): -416.822251
Enthalpy at 298.15 K (Hartree): -416.821307
Free energy at 298.15 K (Hartree): -416.860753
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1578.025120205
Atomization energy at 298.15 K (kcal/mol): -1586.9238253341
Atomization enthalpy at 298.15 K (kcal/mol): -1595.220749332
Atomization free energy at 298.15 K (kcal/mol): -1474.622932167