Molecule SMILES: C1CC1C#CC#CCO
Rotational constants A, B, C (GHz): 8.66826, 0.43431, 0.42682
Dipole moment mu (Debye): 1.2318
Isotropic polarizability alpha (Bohr^3): 102.32
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 2514.2091
Zero-point vibrational energy (Hartree): 0.134384
Internal energy at 0 K (Hartree): -384.620019
Internal energy at 298.15 K (Hartree): -384.610176
Enthalpy at 298.15 K (Hartree): -384.609232
Free energy at 298.15 K (Hartree): -384.657169
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1743.8977117201
Atomization energy at 298.15 K (kcal/mol): -1752.8315573531
Atomization enthalpy at 298.15 K (kcal/mol): -1762.314473361
Atomization free energy at 298.15 K (kcal/mol): -1631.325734665