Molecule SMILES: O=C1N2C3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.85255, 1.72887, 1.30934
Dipole moment mu (Debye): 4.9547
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 928.4176
Zero-point vibrational energy (Hartree): 0.089827
Internal energy at 0 K (Hartree): -415.57155
Internal energy at 298.15 K (Hartree): -415.564761
Enthalpy at 298.15 K (Hartree): -415.563817
Free energy at 298.15 K (Hartree): -415.602899
Heat capacity at 298.15 K (cal/mol K): 25.739
Atomization energy at 0 K (kcal/mol): -1416.617255225
Atomization energy at 298.15 K (kcal/mol): -1423.91204735
Atomization enthalpy at 298.15 K (kcal/mol): -1431.022979338
Atomization free energy at 298.15 K (kcal/mol): -1326.530808167