Molecule SMILES: CC(O)C1OCC1C#C
Rotational constants A, B, C (GHz): 2.11826, 1.45752, 0.98943
Dipole moment mu (Debye): 1.0307
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1236.3123
Zero-point vibrational energy (Hartree): 0.156611
Internal energy at 0 K (Hartree): -422.968471
Internal energy at 298.15 K (Hartree): -422.958698
Enthalpy at 298.15 K (Hartree): -422.957753
Free energy at 298.15 K (Hartree): -423.003513
Heat capacity at 298.15 K (cal/mol K): 35.639
Atomization energy at 0 K (kcal/mol): -1825.5360051111
Atomization energy at 298.15 K (kcal/mol): -1836.290254353
Atomization enthalpy at 298.15 K (kcal/mol): -1846.958534862
Atomization free energy at 298.15 K (kcal/mol): -1698.0142536401