Molecule SMILES: CC(C#N)C1NCC1O
Rotational constants A, B, C (GHz): 2.37597, 1.39491, 0.97105
Dipole moment mu (Debye): 3.523
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1227.8123
Zero-point vibrational energy (Hartree): 0.159303
Internal energy at 0 K (Hartree): -419.198219
Internal energy at 298.15 K (Hartree): -419.188834
Enthalpy at 298.15 K (Hartree): -419.18789
Free energy at 298.15 K (Hartree): -419.232813
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1808.829833004
Atomization energy at 298.15 K (kcal/mol): -1819.826928229
Atomization enthalpy at 298.15 K (kcal/mol): -1830.495836247
Atomization free energy at 298.15 K (kcal/mol): -1680.6667673351