Molecule SMILES: CCC(C)C1OC1C#C
Rotational constants A, B, C (GHz): 2.55784, 0.96132, 0.87878
Dipole moment mu (Debye): 1.6702
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1467.8207
Zero-point vibrational energy (Hartree): 0.179098
Internal energy at 0 K (Hartree): -387.04288
Internal energy at 298.15 K (Hartree): -387.032458
Enthalpy at 298.15 K (Hartree): -387.031514
Free energy at 298.15 K (Hartree): -387.078813
Heat capacity at 298.15 K (cal/mol K): 37.915
Atomization energy at 0 K (kcal/mol): -2008.5615551411
Atomization energy at 298.15 K (kcal/mol): -2020.6862840391
Atomization enthalpy at 298.15 K (kcal/mol): -2032.541184067
Atomization free energy at 298.15 K (kcal/mol): -1868.4839760891