Molecule SMILES: CC1CNC1(CO)C#N
Rotational constants A, B, C (GHz): 1.98072, 1.45388, 1.18063
Dipole moment mu (Debye): 4.4339
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1168.3561
Zero-point vibrational energy (Hartree): 0.159433
Internal energy at 0 K (Hartree): -419.192745
Internal energy at 298.15 K (Hartree): -419.183319
Enthalpy at 298.15 K (Hartree): -419.182375
Free energy at 298.15 K (Hartree): -419.227315
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1805.394848738
Atomization energy at 298.15 K (kcal/mol): -1816.366216094
Atomization enthalpy at 298.15 K (kcal/mol): -1827.035124112
Atomization free energy at 298.15 K (kcal/mol): -1677.216722853