Molecule SMILES: COC1CC1NCC#N
Rotational constants A, B, C (GHz): 2.94274, 0.8517, 0.71252
Dipole moment mu (Debye): 4.3952
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1577.9069
Zero-point vibrational energy (Hartree): 0.158289
Internal energy at 0 K (Hartree): -419.17277
Internal energy at 298.15 K (Hartree): -419.16308
Enthalpy at 298.15 K (Hartree): -419.162135
Free energy at 298.15 K (Hartree): -419.208295
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1792.8603564631
Atomization energy at 298.15 K (kcal/mol): -1803.666061443
Atomization enthalpy at 298.15 K (kcal/mol): -1814.334341952
Atomization free energy at 298.15 K (kcal/mol): -1665.2815016731