Molecule SMILES: CC(CC#C)C#CCO
Rotational constants A, B, C (GHz): 4.23524, 0.58551, 0.52857
Dipole moment mu (Debye): 1.7622
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 2044.174
Zero-point vibrational energy (Hartree): 0.155397
Internal energy at 0 K (Hartree): -385.822117
Internal energy at 298.15 K (Hartree): -385.811057
Enthalpy at 298.15 K (Hartree): -385.810113
Free energy at 298.15 K (Hartree): -385.861045
Heat capacity at 298.15 K (cal/mol K): 38.226
Atomization energy at 0 K (kcal/mol): -1870.3734056881
Atomization energy at 298.15 K (kcal/mol): -1880.3206783561
Atomization enthalpy at 298.15 K (kcal/mol): -1890.989586374
Atomization free energy at 298.15 K (kcal/mol): -1745.5461778631