Molecule SMILES: CC1C(O)C1OCC#C
Rotational constants A, B, C (GHz): 2.87559, 1.19703, 0.99107
Dipole moment mu (Debye): 2.3538
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1248.9974
Zero-point vibrational energy (Hartree): 0.156051
Internal energy at 0 K (Hartree): -422.954444
Internal energy at 298.15 K (Hartree): -422.944549
Enthalpy at 298.15 K (Hartree): -422.943605
Free energy at 298.15 K (Hartree): -422.989329
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -1816.7339363681
Atomization energy at 298.15 K (kcal/mol): -1827.411629512
Atomization enthalpy at 298.15 K (kcal/mol): -1838.08053753
Atomization free energy at 298.15 K (kcal/mol): -1689.113665984