Molecule SMILES: CC#CC(N)C(O)C#N
Rotational constants A, B, C (GHz): 3.50999, 0.83086, 0.69562
Dipole moment mu (Debye): 3.2443
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1584.0816
Zero-point vibrational energy (Hartree): 0.133372
Internal energy at 0 K (Hartree): -417.977936
Internal energy at 298.15 K (Hartree): -417.96714
Enthalpy at 298.15 K (Hartree): -417.966196
Free energy at 298.15 K (Hartree): -418.015855
Heat capacity at 298.15 K (cal/mol K): 36.665
Atomization energy at 0 K (kcal/mol): -1670.942887871
Atomization energy at 298.15 K (kcal/mol): -1679.277462409
Atomization enthalpy at 298.15 K (kcal/mol): -1688.7603784171
Atomization free energy at 298.15 K (kcal/mol): -1558.237251399