Molecule SMILES: CCC(C)(COC)C#C
Rotational constants A, B, C (GHz): 2.07418, 1.1029, 0.97247
Dipole moment mu (Debye): 0.9443
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1421.6587
Zero-point vibrational energy (Hartree): 0.20172
Internal energy at 0 K (Hartree): -388.253987
Internal energy at 298.15 K (Hartree): -388.242518
Enthalpy at 298.15 K (Hartree): -388.241574
Free energy at 298.15 K (Hartree): -388.290459
Heat capacity at 298.15 K (cal/mol K): 41.425
Atomization energy at 0 K (kcal/mol): -2140.69047769
Atomization energy at 298.15 K (kcal/mol): -2153.9353101531
Atomization enthalpy at 298.15 K (kcal/mol): -2166.976202191
Atomization free energy at 298.15 K (kcal/mol): -1987.5801642171