Molecule SMILES: CC(N)(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 2.19857, 1.42366, 1.30746
Dipole moment mu (Debye): 5.3714
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1108.825
Zero-point vibrational energy (Hartree): 0.157274
Internal energy at 0 K (Hartree): -419.192636
Internal energy at 298.15 K (Hartree): -419.182829
Enthalpy at 298.15 K (Hartree): -419.181885
Free energy at 298.15 K (Hartree): -419.226653
Heat capacity at 298.15 K (cal/mol K): 37.395
Atomization energy at 0 K (kcal/mol): -1805.326450257
Atomization energy at 298.15 K (kcal/mol): -1816.0587366841
Atomization enthalpy at 298.15 K (kcal/mol): -1826.727644702
Atomization free energy at 298.15 K (kcal/mol): -1676.801311895