Molecule SMILES: CN(CC#C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.40182, 0.97864, 0.85152
Dipole moment mu (Debye): 3.4859
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1349.1426
Zero-point vibrational energy (Hartree): 0.120703
Internal energy at 0 K (Hartree): -400.696613
Internal energy at 298.15 K (Hartree): -400.686656
Enthalpy at 298.15 K (Hartree): -400.685712
Free energy at 298.15 K (Hartree): -400.732155
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1643.3569647221
Atomization energy at 298.15 K (kcal/mol): -1651.3300940761
Atomization enthalpy at 298.15 K (kcal/mol): -1660.220014079
Atomization free energy at 298.15 K (kcal/mol): -1536.153327162