Molecule SMILES: O=CC(=O)C#CC1CN1
Rotational constants A, B, C (GHz): 3.85002, 0.72109, 0.63472
Dipole moment mu (Debye): 1.9744
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.1069
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1676.6262
Zero-point vibrational energy (Hartree): 0.098947
Internal energy at 0 K (Hartree): -436.636453
Internal energy at 298.15 K (Hartree): -436.627489
Enthalpy at 298.15 K (Hartree): -436.626545
Free energy at 298.15 K (Hartree): -436.672144
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1469.2727904331
Atomization energy at 298.15 K (kcal/mol): -1476.0913032271
Atomization enthalpy at 298.15 K (kcal/mol): -1483.79523122
Atomization free energy at 298.15 K (kcal/mol): -1375.277589814