Molecule SMILES: C(C#CC=O)C#N
Rotational constants A, B, C (GHz): 13.61362, 0.95421, 0.89662
Dipole moment mu (Debye): 1.7679
Isotropic polarizability alpha (Bohr^3): 57.74
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1142.9084
Zero-point vibrational energy (Hartree): 0.064964
Internal energy at 0 K (Hartree): -322.158791
Internal energy at 298.15 K (Hartree): -322.151462
Enthalpy at 298.15 K (Hartree): -322.150518
Free energy at 298.15 K (Hartree): -322.191531
Heat capacity at 298.15 K (cal/mol K): 23.127
Atomization energy at 0 K (kcal/mol): -1114.250161048
Atomization energy at 298.15 K (kcal/mol): -1118.539812572
Atomization enthalpy at 298.15 K (kcal/mol): -1123.873011563
Atomization free energy at 298.15 K (kcal/mol): -1050.284403624