Molecule SMILES: CC1NC1(CCO)C#N
Rotational constants A, B, C (GHz): 1.94305, 1.19356, 0.84309
Dipole moment mu (Debye): 2.371
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1407.6413
Zero-point vibrational energy (Hartree): 0.157998
Internal energy at 0 K (Hartree): -419.193463
Internal energy at 298.15 K (Hartree): -419.183368
Enthalpy at 298.15 K (Hartree): -419.182424
Free energy at 298.15 K (Hartree): -419.228984
Heat capacity at 298.15 K (cal/mol K): 35.771
Atomization energy at 0 K (kcal/mol): -1805.8454002
Atomization energy at 298.15 K (kcal/mol): -1816.396964035
Atomization enthalpy at 298.15 K (kcal/mol): -1827.065872053
Atomization free energy at 298.15 K (kcal/mol): -1678.2640353741