Molecule SMILES: CC#CCOC(C)(C)C
Rotational constants A, B, C (GHz): 3.7619, 0.62997, 0.61807
Dipole moment mu (Debye): 0.7959
Isotropic polarizability alpha (Bohr^3): 92.47
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1985.1811
Zero-point vibrational energy (Hartree): 0.20063
Internal energy at 0 K (Hartree): -388.267959
Internal energy at 298.15 K (Hartree): -388.25595
Enthalpy at 298.15 K (Hartree): -388.255005
Free energy at 298.15 K (Hartree): -388.307547
Heat capacity at 298.15 K (cal/mol K): 41.946
Atomization energy at 0 K (kcal/mol): -2149.4580334381
Atomization energy at 298.15 K (kcal/mol): -2162.364011041
Atomization enthalpy at 298.15 K (kcal/mol): -2175.40427557
Atomization free energy at 298.15 K (kcal/mol): -1998.303038009