Molecule SMILES: CC(C)(C#C)OC1CC1
Rotational constants A, B, C (GHz): 2.94947, 1.01211, 0.96178
Dipole moment mu (Debye): 1.3855
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1369.0978
Zero-point vibrational energy (Hartree): 0.178239
Internal energy at 0 K (Hartree): -387.030912
Internal energy at 298.15 K (Hartree): -387.020617
Enthalpy at 298.15 K (Hartree): -387.019673
Free energy at 298.15 K (Hartree): -387.066419
Heat capacity at 298.15 K (cal/mol K): 38.755
Atomization energy at 0 K (kcal/mol): -2001.0515274291
Atomization energy at 298.15 K (kcal/mol): -2013.25594997
Atomization enthalpy at 298.15 K (kcal/mol): -2025.110849998
Atomization free energy at 298.15 K (kcal/mol): -1860.706629543