Molecule SMILES: CCCC#CC(C)CO
Rotational constants A, B, C (GHz): 4.18574, 0.50358, 0.46262
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 2439.1046
Zero-point vibrational energy (Hartree): 0.202995
Internal energy at 0 K (Hartree): -388.27241
Internal energy at 298.15 K (Hartree): -388.260611
Enthalpy at 298.15 K (Hartree): -388.259667
Free energy at 298.15 K (Hartree): -388.311612
Heat capacity at 298.15 K (cal/mol K): 40.843
Atomization energy at 0 K (kcal/mol): -2152.251075997
Atomization energy at 298.15 K (kcal/mol): -2165.2888304901
Atomization enthalpy at 298.15 K (kcal/mol): -2178.329722528
Atomization free energy at 298.15 K (kcal/mol): -2000.8538620941