Molecule SMILES: O=C1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.27816, 1.35634, 1.17349
Dipole moment mu (Debye): 3.0388
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 981.0909
Zero-point vibrational energy (Hartree): 0.106723
Internal energy at 0 K (Hartree): -345.403191
Internal energy at 298.15 K (Hartree): -345.396017
Enthalpy at 298.15 K (Hartree): -345.395073
Free energy at 298.15 K (Hartree): -345.434983
Heat capacity at 298.15 K (cal/mol K): 26.734
Atomization energy at 0 K (kcal/mol): -1512.02686113
Atomization energy at 298.15 K (kcal/mol): -1519.969242543
Atomization enthalpy at 298.15 K (kcal/mol): -1527.673798045
Atomization free energy at 298.15 K (kcal/mol): -1418.59077103