Molecule SMILES: COCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.12637, 1.33535, 0.96902
Dipole moment mu (Debye): 5.4476
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1287.2118
Zero-point vibrational energy (Hartree): 0.158901
Internal energy at 0 K (Hartree): -419.18099
Internal energy at 298.15 K (Hartree): -419.171539
Enthalpy at 298.15 K (Hartree): -419.170595
Free energy at 298.15 K (Hartree): -419.215797
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1798.0184804431
Atomization energy at 298.15 K (kcal/mol): -1808.974160074
Atomization enthalpy at 298.15 K (kcal/mol): -1819.643068092
Atomization free energy at 298.15 K (kcal/mol): -1669.989074191