Molecule SMILES: OCC#CC1CC1C#C
Rotational constants A, B, C (GHz): 2.86205, 0.80206, 0.67809
Dipole moment mu (Debye): 0.8987
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1652.6627
Zero-point vibrational energy (Hartree): 0.133133
Internal energy at 0 K (Hartree): -384.602058
Internal energy at 298.15 K (Hartree): -384.592162
Enthalpy at 298.15 K (Hartree): -384.591218
Free energy at 298.15 K (Hartree): -384.638486
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1732.627022571
Atomization energy at 298.15 K (kcal/mol): -1741.5276102271
Atomization enthalpy at 298.15 K (kcal/mol): -1751.010526235
Atomization free energy at 298.15 K (kcal/mol): -1619.601984018