Molecule SMILES: CC#CCC1(C)CO1
Rotational constants A, B, C (GHz): 4.68163, 0.986, 0.94525
Dipole moment mu (Debye): 1.643
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1312.3578
Zero-point vibrational energy (Hartree): 0.150809
Internal energy at 0 K (Hartree): -347.76697
Internal energy at 298.15 K (Hartree): -347.757503
Enthalpy at 298.15 K (Hartree): -347.756559
Free energy at 298.15 K (Hartree): -347.802678
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1739.6162178131
Atomization energy at 298.15 K (kcal/mol): -1749.6739320651
Atomization enthalpy at 298.15 K (kcal/mol): -1759.750471587
Atomization free energy at 298.15 K (kcal/mol): -1621.8955294131