Molecule SMILES: CC(N)(C#N)C#CCO
Rotational constants A, B, C (GHz): 2.67483, 0.79127, 0.72273
Dipole moment mu (Debye): 3.4186
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1621.8365
Zero-point vibrational energy (Hartree): 0.133744
Internal energy at 0 K (Hartree): -417.97044
Internal energy at 298.15 K (Hartree): -417.959865
Enthalpy at 298.15 K (Hartree): -417.958921
Free energy at 298.15 K (Hartree): -418.007452
Heat capacity at 298.15 K (cal/mol K): 36.681
Atomization energy at 0 K (kcal/mol): -1666.239080407
Atomization energy at 298.15 K (kcal/mol): -1674.712334434
Atomization enthalpy at 298.15 K (kcal/mol): -1684.195250442
Atomization free energy at 298.15 K (kcal/mol): -1552.964293272