Molecule SMILES: COCCC1CC1C#C
Rotational constants A, B, C (GHz): 3.46456, 0.69526, 0.6161
Dipole moment mu (Debye): 1.7114
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1845.6054
Zero-point vibrational energy (Hartree): 0.179944
Internal energy at 0 K (Hartree): -387.033382
Internal energy at 298.15 K (Hartree): -387.023025
Enthalpy at 298.15 K (Hartree): -387.022081
Free energy at 298.15 K (Hartree): -387.069772
Heat capacity at 298.15 K (cal/mol K): 37.068
Atomization energy at 0 K (kcal/mol): -2002.6014746591
Atomization energy at 298.15 K (kcal/mol): -2014.766991642
Atomization enthalpy at 298.15 K (kcal/mol): -2026.62189167
Atomization free energy at 298.15 K (kcal/mol): -1862.81066722