Molecule SMILES: CC#CC(C)C1OC1C
Rotational constants A, B, C (GHz): 1.92332, 1.20592, 0.8436
Dipole moment mu (Debye): 1.6127
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1475.0557
Zero-point vibrational energy (Hartree): 0.179119
Internal energy at 0 K (Hartree): -387.051633
Internal energy at 298.15 K (Hartree): -387.040671
Enthalpy at 298.15 K (Hartree): -387.039727
Free energy at 298.15 K (Hartree): -387.089524
Heat capacity at 298.15 K (cal/mol K): 38.052
Atomization energy at 0 K (kcal/mol): -2014.054141418
Atomization energy at 298.15 K (kcal/mol): -2025.8400154561
Atomization enthalpy at 298.15 K (kcal/mol): -2037.694915484
Atomization free energy at 298.15 K (kcal/mol): -1875.2052249881