Molecule SMILES: CC#CC1(C)CO1
Rotational constants A, B, C (GHz): 5.79521, 1.44455, 1.27248
Dipole moment mu (Debye): 1.9962
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 971.6051
Zero-point vibrational energy (Hartree): 0.122355
Internal energy at 0 K (Hartree): -308.476903
Internal energy at 298.15 K (Hartree): -308.468712
Enthalpy at 298.15 K (Hartree): -308.467768
Free energy at 298.15 K (Hartree): -308.510351
Heat capacity at 298.15 K (cal/mol K): 28.038
Atomization energy at 0 K (kcal/mol): -1461.787235572
Atomization energy at 298.15 K (kcal/mol): -1469.979365567
Atomization enthalpy at 298.15 K (kcal/mol): -1478.277544583
Atomization free energy at 298.15 K (kcal/mol): -1365.1464570091