Molecule SMILES: C#CC1(CC1)C#CCO
Rotational constants A, B, C (GHz): 2.95917, 0.78637, 0.68429
Dipole moment mu (Debye): 1.4267
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1657.6567
Zero-point vibrational energy (Hartree): 0.133033
Internal energy at 0 K (Hartree): -384.603117
Internal energy at 298.15 K (Hartree): -384.593235
Enthalpy at 298.15 K (Hartree): -384.592291
Free energy at 298.15 K (Hartree): -384.639173
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -1733.291554602
Atomization energy at 298.15 K (kcal/mol): -1742.2009273841
Atomization enthalpy at 298.15 K (kcal/mol): -1751.683843392
Atomization free energy at 298.15 K (kcal/mol): -1620.0330827011