Molecule SMILES: OC(C#C)C1OC1C#C
Rotational constants A, B, C (GHz): 3.93975, 1.0379, 0.90104
Dipole moment mu (Debye): 1.6851
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1254.5476
Zero-point vibrational energy (Hartree): 0.108594
Internal energy at 0 K (Hartree): -420.517753
Internal energy at 298.15 K (Hartree): -420.508596
Enthalpy at 298.15 K (Hartree): -420.507652
Free energy at 298.15 K (Hartree): -420.551943
Heat capacity at 298.15 K (cal/mol K): 33.569
Atomization energy at 0 K (kcal/mol): -1543.3916434771
Atomization energy at 298.15 K (kcal/mol): -1550.978227287
Atomization enthalpy at 298.15 K (kcal/mol): -1559.275151285
Atomization free energy at 298.15 K (kcal/mol): -1442.077177882