Molecule SMILES: COCC1(OC1C)C#C
Rotational constants A, B, C (GHz): 1.99619, 1.27416, 0.87961
Dipole moment mu (Debye): 2.6617
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1387.1086
Zero-point vibrational energy (Hartree): 0.154667
Internal energy at 0 K (Hartree): -422.95672
Internal energy at 298.15 K (Hartree): -422.946307
Enthalpy at 298.15 K (Hartree): -422.945363
Free energy at 298.15 K (Hartree): -422.992586
Heat capacity at 298.15 K (cal/mol K): 36.74
Atomization energy at 0 K (kcal/mol): -1818.1621468521
Atomization energy at 298.15 K (kcal/mol): -1828.514790334
Atomization enthalpy at 298.15 K (kcal/mol): -1839.183698352
Atomization free energy at 298.15 K (kcal/mol): -1691.157462797