Molecule SMILES: O=CC#CC1CO1
Rotational constants A, B, C (GHz): 14.6654, 1.00395, 0.99531
Dipole moment mu (Debye): 2.8374
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1086.4849
Zero-point vibrational energy (Hartree): 0.076472
Internal energy at 0 K (Hartree): -343.197784
Internal energy at 298.15 K (Hartree): -343.190762
Enthalpy at 298.15 K (Hartree): -343.189818
Free energy at 298.15 K (Hartree): -343.229868
Heat capacity at 298.15 K (cal/mol K): 22.741
Atomization energy at 0 K (kcal/mol): -1150.6469380661
Atomization energy at 298.15 K (kcal/mol): -1156.0177875971
Atomization enthalpy at 298.15 K (kcal/mol): -1161.943982593
Atomization free energy at 298.15 K (kcal/mol): -1079.6361370991