Molecule SMILES: CC(N)(C#N)C1(C)CO1
Rotational constants A, B, C (GHz): 2.12748, 1.61185, 1.23591
Dipole moment mu (Debye): 5.0457
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1103.1389
Zero-point vibrational energy (Hartree): 0.156815
Internal energy at 0 K (Hartree): -419.193471
Internal energy at 298.15 K (Hartree): -419.183475
Enthalpy at 298.15 K (Hartree): -419.18253
Free energy at 298.15 K (Hartree): -419.228061
Heat capacity at 298.15 K (cal/mol K): 37.015
Atomization energy at 0 K (kcal/mol): -1805.850420272
Atomization energy at 298.15 K (kcal/mol): -1816.464107498
Atomization enthalpy at 298.15 K (kcal/mol): -1827.132388007
Atomization free energy at 298.15 K (kcal/mol): -1677.684844567