Molecule SMILES: OC1C2C3C2C1C3C#C
Rotational constants A, B, C (GHz): 3.60852, 1.30398, 1.13313
Dipole moment mu (Debye): 1.6593
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1089.9019
Zero-point vibrational energy (Hartree): 0.135608
Internal energy at 0 K (Hartree): -384.59897
Internal energy at 298.15 K (Hartree): -384.591304
Enthalpy at 298.15 K (Hartree): -384.59036
Free energy at 298.15 K (Hartree): -384.630867
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1730.6892747791
Atomization energy at 298.15 K (kcal/mol): -1740.9892075051
Atomization enthalpy at 298.15 K (kcal/mol): -1750.472123513
Atomization free energy at 298.15 K (kcal/mol): -1614.820992947