Molecule SMILES: OCC1CC1C#CC#C
Rotational constants A, B, C (GHz): 3.31485, 0.72419, 0.62627
Dipole moment mu (Debye): 0.8277
Isotropic polarizability alpha (Bohr^3): 93.77
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1733.7671
Zero-point vibrational energy (Hartree): 0.133619
Internal energy at 0 K (Hartree): -384.616653
Internal energy at 298.15 K (Hartree): -384.607018
Enthalpy at 298.15 K (Hartree): -384.606073
Free energy at 298.15 K (Hartree): -384.651851
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -1741.785516426
Atomization energy at 298.15 K (kcal/mol): -1750.8498839311
Atomization enthalpy at 298.15 K (kcal/mol): -1760.33217243
Atomization free energy at 298.15 K (kcal/mol): -1627.988641803