Molecule SMILES: CCCC#CCC(C)O
Rotational constants A, B, C (GHz): 4.52757, 0.50842, 0.47249
Dipole moment mu (Debye): 1.2257
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 2424.6235
Zero-point vibrational energy (Hartree): 0.202535
Internal energy at 0 K (Hartree): -388.275984
Internal energy at 298.15 K (Hartree): -388.264232
Enthalpy at 298.15 K (Hartree): -388.263288
Free energy at 298.15 K (Hartree): -388.316093
Heat capacity at 298.15 K (cal/mol K): 40.943
Atomization energy at 0 K (kcal/mol): -2154.4937931631
Atomization energy at 298.15 K (kcal/mol): -2167.5610405791
Atomization enthalpy at 298.15 K (kcal/mol): -2180.601932617
Atomization free energy at 298.15 K (kcal/mol): -2003.6657299231