Molecule SMILES: CC(C)C#CCC1CO1
Rotational constants A, B, C (GHz): 4.571, 0.55986, 0.54537
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 2129.5354
Zero-point vibrational energy (Hartree): 0.180025
Internal energy at 0 K (Hartree): -387.047952
Internal energy at 298.15 K (Hartree): -387.037395
Enthalpy at 298.15 K (Hartree): -387.036451
Free energy at 298.15 K (Hartree): -387.086639
Heat capacity at 298.15 K (cal/mol K): 37.064
Atomization energy at 0 K (kcal/mol): -2011.7442807891
Atomization energy at 298.15 K (kcal/mol): -2023.7842959721
Atomization enthalpy at 298.15 K (kcal/mol): -2035.639196
Atomization free energy at 298.15 K (kcal/mol): -1873.3948615231