Molecule SMILES: CC1(C)C(O)CC1C#C
Rotational constants A, B, C (GHz): 2.45172, 1.25081, 1.08575
Dipole moment mu (Debye): 1.547
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1234.2402
Zero-point vibrational energy (Hartree): 0.179373
Internal energy at 0 K (Hartree): -387.052847
Internal energy at 298.15 K (Hartree): -387.042659
Enthalpy at 298.15 K (Hartree): -387.041715
Free energy at 298.15 K (Hartree): -387.087201
Heat capacity at 298.15 K (cal/mol K): 38.74
Atomization energy at 0 K (kcal/mol): -2014.815937344
Atomization energy at 298.15 K (kcal/mol): -2027.0875033481
Atomization enthalpy at 298.15 K (kcal/mol): -2038.942403376
Atomization free energy at 298.15 K (kcal/mol): -1873.747521581