Molecule SMILES: CCOC(C)C#CCC
Rotational constants A, B, C (GHz): 2.91397, 0.61254, 0.53383
Dipole moment mu (Debye): 0.8521
Isotropic polarizability alpha (Bohr^3): 93.69
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 2198.6132
Zero-point vibrational energy (Hartree): 0.202076
Internal energy at 0 K (Hartree): -388.266258
Internal energy at 298.15 K (Hartree): -388.254416
Enthalpy at 298.15 K (Hartree): -388.253472
Free energy at 298.15 K (Hartree): -388.306654
Heat capacity at 298.15 K (cal/mol K): 40.572
Atomization energy at 0 K (kcal/mol): -2148.390640629
Atomization energy at 298.15 K (kcal/mol): -2161.401412235
Atomization enthalpy at 298.15 K (kcal/mol): -2174.442304273
Atomization free energy at 298.15 K (kcal/mol): -1997.742672472