Molecule SMILES: CC1(NCC11CO1)C#N
Rotational constants A, B, C (GHz): 2.25866, 1.50091, 1.40919
Dipole moment mu (Debye): 4.1161
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1040.7998
Zero-point vibrational energy (Hartree): 0.135088
Internal energy at 0 K (Hartree): -417.972277
Internal energy at 298.15 K (Hartree): -417.963681
Enthalpy at 298.15 K (Hartree): -417.962737
Free energy at 298.15 K (Hartree): -418.005418
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1667.3918144401
Atomization energy at 298.15 K (kcal/mol): -1677.1069087781
Atomization enthalpy at 298.15 K (kcal/mol): -1686.589824786
Atomization free energy at 298.15 K (kcal/mol): -1551.6879399661