Molecule SMILES: CCC#CC1(C)CO1
Rotational constants A, B, C (GHz): 4.91131, 0.90577, 0.81828
Dipole moment mu (Debye): 2.027
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1446.7985
Zero-point vibrational energy (Hartree): 0.151258
Internal energy at 0 K (Hartree): -347.764641
Internal energy at 298.15 K (Hartree): -347.755334
Enthalpy at 298.15 K (Hartree): -347.75439
Free energy at 298.15 K (Hartree): -347.799685
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1738.154749352
Atomization energy at 298.15 K (kcal/mol): -1748.3128650441
Atomization enthalpy at 298.15 K (kcal/mol): -1758.389404566
Atomization free energy at 298.15 K (kcal/mol): -1620.0173949761