Molecule SMILES: CC(NC(=O)C#C)C#C
Rotational constants A, B, C (GHz): 3.12339, 0.90302, 0.77804
Dipole moment mu (Debye): 3.3399
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1459.1391
Zero-point vibrational energy (Hartree): 0.120556
Internal energy at 0 K (Hartree): -400.706542
Internal energy at 298.15 K (Hartree): -400.696492
Enthalpy at 298.15 K (Hartree): -400.695547
Free energy at 298.15 K (Hartree): -400.742466
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1649.587501583
Atomization energy at 298.15 K (kcal/mol): -1657.5022726
Atomization enthalpy at 298.15 K (kcal/mol): -1666.391565094
Atomization free energy at 298.15 K (kcal/mol): -1542.623572461