Molecule SMILES: O=C1CNC(CN1)C#N
Rotational constants A, B, C (GHz): 4.66355, 1.00464, 0.85396
Dipole moment mu (Debye): 1.6039
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1265.4792
Zero-point vibrational energy (Hartree): 0.127009
Internal energy at 0 K (Hartree): -434.105147
Internal energy at 298.15 K (Hartree): -434.097072
Enthalpy at 298.15 K (Hartree): -434.096128
Free energy at 298.15 K (Hartree): -434.138192
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1602.164763926
Atomization energy at 298.15 K (kcal/mol): -1611.3176102
Atomization enthalpy at 298.15 K (kcal/mol): -1620.207530203
Atomization free energy at 298.15 K (kcal/mol): -1492.7780225551