Molecule SMILES: CCC#CC(=N)NC=O
Rotational constants A, B, C (GHz): 4.78386, 0.62666, 0.55848
Dipole moment mu (Debye): 5.5529
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1937.5435
Zero-point vibrational energy (Hartree): 0.134894
Internal energy at 0 K (Hartree): -418.01599
Internal energy at 298.15 K (Hartree): -418.006023
Enthalpy at 298.15 K (Hartree): -418.005079
Free energy at 298.15 K (Hartree): -418.054198
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1694.822115357
Atomization energy at 298.15 K (kcal/mol): -1703.6768948561
Atomization enthalpy at 298.15 K (kcal/mol): -1713.1598108641
Atomization free energy at 298.15 K (kcal/mol): -1582.2978289861