Molecule SMILES: CC(C#C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.99314, 1.75622, 1.34866
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 979.2953
Zero-point vibrational energy (Hartree): 0.150571
Internal energy at 0 K (Hartree): -347.754791
Internal energy at 298.15 K (Hartree): -347.745768
Enthalpy at 298.15 K (Hartree): -347.744824
Free energy at 298.15 K (Hartree): -347.788285
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1731.9737857021
Atomization energy at 298.15 K (kcal/mol): -1742.3101139501
Atomization enthalpy at 298.15 K (kcal/mol): -1752.386653472
Atomization free energy at 298.15 K (kcal/mol): -1612.863792376