Molecule SMILES: CC#CCC1OC1CO
Rotational constants A, B, C (GHz): 5.52761, 0.57242, 0.56268
Dipole moment mu (Debye): 2.0433
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 2006.3145
Zero-point vibrational energy (Hartree): 0.156358
Internal energy at 0 K (Hartree): -422.974067
Internal energy at 298.15 K (Hartree): -422.963487
Enthalpy at 298.15 K (Hartree): -422.962543
Free energy at 298.15 K (Hartree): -423.01258
Heat capacity at 298.15 K (cal/mol K): 35.927
Atomization energy at 0 K (kcal/mol): -1829.0475454751
Atomization energy at 298.15 K (kcal/mol): -1839.2953949541
Atomization enthalpy at 298.15 K (kcal/mol): -1849.964302972
Atomization free energy at 298.15 K (kcal/mol): -1703.7038777431