Molecule SMILES: CC(CC#CCO)C#C
Rotational constants A, B, C (GHz): 5.07847, 0.57397, 0.53269
Dipole moment mu (Debye): 1.2318
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 2025.1799
Zero-point vibrational energy (Hartree): 0.155766
Internal energy at 0 K (Hartree): -385.825198
Internal energy at 298.15 K (Hartree): -385.814265
Enthalpy at 298.15 K (Hartree): -385.813321
Free energy at 298.15 K (Hartree): -385.863492
Heat capacity at 298.15 K (cal/mol K): 38.06
Atomization energy at 0 K (kcal/mol): -1872.3067609171
Atomization energy at 298.15 K (kcal/mol): -1882.3337272281
Atomization enthalpy at 298.15 K (kcal/mol): -1893.002635246
Atomization free energy at 298.15 K (kcal/mol): -1747.0816923861