Molecule SMILES: CCC(C#C)C1CO1
Rotational constants A, B, C (GHz): 3.00659, 1.5594, 1.15252
Dipole moment mu (Debye): 1.6486
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1079.0901
Zero-point vibrational energy (Hartree): 0.151452
Internal energy at 0 K (Hartree): -347.749129
Internal energy at 298.15 K (Hartree): -347.740239
Enthalpy at 298.15 K (Hartree): -347.739295
Free energy at 298.15 K (Hartree): -347.782741
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1728.420829744
Atomization energy at 298.15 K (kcal/mol): -1738.840616689
Atomization enthalpy at 298.15 K (kcal/mol): -1748.917156211
Atomization free energy at 298.15 K (kcal/mol): -1609.38488248