Molecule SMILES: COCCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.75383, 0.86101, 0.72385
Dipole moment mu (Debye): 0.865
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1635.8083
Zero-point vibrational energy (Hartree): 0.179657
Internal energy at 0 K (Hartree): -387.033697
Internal energy at 298.15 K (Hartree): -387.023338
Enthalpy at 298.15 K (Hartree): -387.022394
Free energy at 298.15 K (Hartree): -387.069646
Heat capacity at 298.15 K (cal/mol K): 37.508
Atomization energy at 0 K (kcal/mol): -2002.7991399941
Atomization energy at 298.15 K (kcal/mol): -2014.9634019591
Atomization enthalpy at 298.15 K (kcal/mol): -2026.818301987
Atomization free energy at 298.15 K (kcal/mol): -1862.731601086