Molecule SMILES: CC(C#CCO)C1CO1
Rotational constants A, B, C (GHz): 2.43032, 0.94018, 0.74573
Dipole moment mu (Debye): 1.8986
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1556.576
Zero-point vibrational energy (Hartree): 0.156878
Internal energy at 0 K (Hartree): -422.965983
Internal energy at 298.15 K (Hartree): -422.955723
Enthalpy at 298.15 K (Hartree): -422.954779
Free energy at 298.15 K (Hartree): -423.002909
Heat capacity at 298.15 K (cal/mol K): 35.616
Atomization energy at 0 K (kcal/mol): -1823.9747627191
Atomization energy at 298.15 K (kcal/mol): -1834.423415078
Atomization enthalpy at 298.15 K (kcal/mol): -1845.092323096
Atomization free energy at 298.15 K (kcal/mol): -1697.635238204