Molecule SMILES: OC(CC#C)C(O)C#C
Rotational constants A, B, C (GHz): 3.8402, 0.86477, 0.80374
Dipole moment mu (Debye): 1.9863
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1429.0075
Zero-point vibrational energy (Hartree): 0.131865
Internal energy at 0 K (Hartree): -421.748496
Internal energy at 298.15 K (Hartree): -421.738458
Enthalpy at 298.15 K (Hartree): -421.737514
Free energy at 298.15 K (Hartree): -421.783489
Heat capacity at 298.15 K (cal/mol K): 36.918
Atomization energy at 0 K (kcal/mol): -1687.8423327501
Atomization energy at 298.15 K (kcal/mol): -1696.6531866191
Atomization enthalpy at 298.15 K (kcal/mol): -1706.136102627
Atomization free energy at 298.15 K (kcal/mol): -1573.66079511