Molecule SMILES: CC1(CC(N)C#N)CO1
Rotational constants A, B, C (GHz): 2.54714, 1.10013, 0.93901
Dipole moment mu (Debye): 4.1306
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1325.2592
Zero-point vibrational energy (Hartree): 0.158023
Internal energy at 0 K (Hartree): -419.192975
Internal energy at 298.15 K (Hartree): -419.18318
Enthalpy at 298.15 K (Hartree): -419.182236
Free energy at 298.15 K (Hartree): -419.227965
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -1805.539175808
Atomization energy at 298.15 K (kcal/mol): -1816.278992343
Atomization enthalpy at 298.15 K (kcal/mol): -1826.947900361
Atomization free energy at 298.15 K (kcal/mol): -1677.624603703