Molecule SMILES: CCC#CCOC(C)C
Rotational constants A, B, C (GHz): 4.57451, 0.50486, 0.47639
Dipole moment mu (Debye): 0.8128
Isotropic polarizability alpha (Bohr^3): 93.76
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 2429.6105
Zero-point vibrational energy (Hartree): 0.201925
Internal energy at 0 K (Hartree): -388.266317
Internal energy at 298.15 K (Hartree): -388.254512
Enthalpy at 298.15 K (Hartree): -388.253568
Free energy at 298.15 K (Hartree): -388.306461
Heat capacity at 298.15 K (cal/mol K): 40.59
Atomization energy at 0 K (kcal/mol): -2148.4276636601
Atomization energy at 298.15 K (kcal/mol): -2161.461653099
Atomization enthalpy at 298.15 K (kcal/mol): -2174.502545137
Atomization free energy at 298.15 K (kcal/mol): -1997.6215632351