Molecule SMILES: ON=C1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.80203, 0.95801, 0.87246
Dipole moment mu (Debye): 1.7835
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1273.4896
Zero-point vibrational energy (Hartree): 0.098008
Internal energy at 0 K (Hartree): -436.558483
Internal energy at 298.15 K (Hartree): -436.550358
Enthalpy at 298.15 K (Hartree): -436.549414
Free energy at 298.15 K (Hartree): -436.591239
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1420.3459137031
Atomization energy at 298.15 K (kcal/mol): -1427.6909065481
Atomization enthalpy at 298.15 K (kcal/mol): -1435.394834541
Atomization free energy at 298.15 K (kcal/mol): -1324.508974169