Molecule SMILES: CC(C)(C)C#CCOC
Rotational constants A, B, C (GHz): 3.79145, 0.58066, 0.57087
Dipole moment mu (Debye): 0.9249
Isotropic polarizability alpha (Bohr^3): 93.56
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 2129.8597
Zero-point vibrational energy (Hartree): 0.201638
Internal energy at 0 K (Hartree): -388.259659
Internal energy at 298.15 K (Hartree): -388.247892
Enthalpy at 298.15 K (Hartree): -388.246948
Free energy at 298.15 K (Hartree): -388.29823
Heat capacity at 298.15 K (cal/mol K): 41.307
Atomization energy at 0 K (kcal/mol): -2144.249708738
Atomization energy at 298.15 K (kcal/mol): -2157.3075435191
Atomization enthalpy at 298.15 K (kcal/mol): -2170.348435557
Atomization free energy at 298.15 K (kcal/mol): -1992.4565366561