Molecule SMILES: OC1C2C3C1CC23C#C
Rotational constants A, B, C (GHz): 4.45856, 1.16055, 1.04703
Dipole moment mu (Debye): 1.2934
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1143.618
Zero-point vibrational energy (Hartree): 0.135376
Internal energy at 0 K (Hartree): -384.600411
Internal energy at 298.15 K (Hartree): -384.592692
Enthalpy at 298.15 K (Hartree): -384.591748
Free energy at 298.15 K (Hartree): -384.632242
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1731.5935152481
Atomization energy at 298.15 K (kcal/mol): -1741.8601899971
Atomization enthalpy at 298.15 K (kcal/mol): -1751.343106005
Atomization free energy at 298.15 K (kcal/mol): -1615.6838178221