Molecule SMILES: CC1(NCC1CO)C#N
Rotational constants A, B, C (GHz): 2.73794, 1.08256, 1.02942
Dipole moment mu (Debye): 3.9469
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1261.5673
Zero-point vibrational energy (Hartree): 0.158693
Internal energy at 0 K (Hartree): -419.191901
Internal energy at 298.15 K (Hartree): -419.182282
Enthalpy at 298.15 K (Hartree): -419.181338
Free energy at 298.15 K (Hartree): -419.226323
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1804.865231142
Atomization energy at 298.15 K (kcal/mol): -1815.715489261
Atomization enthalpy at 298.15 K (kcal/mol): -1826.384397279
Atomization free energy at 298.15 K (kcal/mol): -1676.594233925