Molecule SMILES: CC1(CCC#C)CO1
Rotational constants A, B, C (GHz): 5.00525, 0.99988, 0.92951
Dipole moment mu (Debye): 1.8297
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1270.9828
Zero-point vibrational energy (Hartree): 0.150959
Internal energy at 0 K (Hartree): -347.756406
Internal energy at 298.15 K (Hartree): -347.747402
Enthalpy at 298.15 K (Hartree): -347.746458
Free energy at 298.15 K (Hartree): -347.790412
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1732.9872127371
Atomization energy at 298.15 K (kcal/mol): -1743.3354636561
Atomization enthalpy at 298.15 K (kcal/mol): -1753.412003178
Atomization free energy at 298.15 K (kcal/mol): -1614.1985040191