Molecule SMILES: CCOC(C)C(C)C#C
Rotational constants A, B, C (GHz): 3.23531, 0.84892, 0.71023
Dipole moment mu (Debye): 1.0496
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1662.0797
Zero-point vibrational energy (Hartree): 0.201568
Internal energy at 0 K (Hartree): -388.262368
Internal energy at 298.15 K (Hartree): -388.250875
Enthalpy at 298.15 K (Hartree): -388.24993
Free energy at 298.15 K (Hartree): -388.299697
Heat capacity at 298.15 K (cal/mol K): 41.245
Atomization energy at 0 K (kcal/mol): -2145.949630619
Atomization energy at 298.15 K (kcal/mol): -2159.179402866
Atomization enthalpy at 298.15 K (kcal/mol): -2172.219667395
Atomization free energy at 298.15 K (kcal/mol): -1993.377092359