Molecule SMILES: O=CC#CC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.93944, 0.86873, 0.70439
Dipole moment mu (Debye): 2.9343
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1512.6754
Zero-point vibrational energy (Hartree): 0.098237
Internal energy at 0 K (Hartree): -436.636843
Internal energy at 298.15 K (Hartree): -436.627786
Enthalpy at 298.15 K (Hartree): -436.626842
Free energy at 298.15 K (Hartree): -436.672086
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1469.5175189431
Atomization energy at 298.15 K (kcal/mol): -1476.2776734
Atomization enthalpy at 298.15 K (kcal/mol): -1483.981601393
Atomization free energy at 298.15 K (kcal/mol): -1375.241194292