Molecule SMILES: CC(C)(C#C)C1COC1
Rotational constants A, B, C (GHz): 2.22089, 1.31912, 1.18144
Dipole moment mu (Debye): 2.1427
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1205.258
Zero-point vibrational energy (Hartree): 0.180048
Internal energy at 0 K (Hartree): -387.037278
Internal energy at 298.15 K (Hartree): -387.027332
Enthalpy at 298.15 K (Hartree): -387.026388
Free energy at 298.15 K (Hartree): -387.071858
Heat capacity at 298.15 K (cal/mol K): 37.08
Atomization energy at 0 K (kcal/mol): -2005.0462497231
Atomization energy at 298.15 K (kcal/mol): -2017.4696729051
Atomization enthalpy at 298.15 K (kcal/mol): -2029.324572933
Atomization free energy at 298.15 K (kcal/mol): -1864.1196509941