Molecule SMILES: CC1(C)OC1(C)CC#C
Rotational constants A, B, C (GHz): 3.15511, 1.05682, 0.91214
Dipole moment mu (Debye): 2.0569
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1368.6525
Zero-point vibrational energy (Hartree): 0.177435
Internal energy at 0 K (Hartree): -387.053072
Internal energy at 298.15 K (Hartree): -387.042159
Enthalpy at 298.15 K (Hartree): -387.041215
Free energy at 298.15 K (Hartree): -387.0891
Heat capacity at 298.15 K (cal/mol K): 39.79
Atomization energy at 0 K (kcal/mol): -2014.957126869
Atomization energy at 298.15 K (kcal/mol): -2026.7737488481
Atomization enthalpy at 298.15 K (kcal/mol): -2038.628648876
Atomization free energy at 298.15 K (kcal/mol): -1874.939161172