Molecule SMILES: CCC#CC(O)C1CO1
Rotational constants A, B, C (GHz): 4.44256, 0.65395, 0.61337
Dipole moment mu (Debye): 1.5645
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1874.1416
Zero-point vibrational energy (Hartree): 0.15705
Internal energy at 0 K (Hartree): -422.972913
Internal energy at 298.15 K (Hartree): -422.96281
Enthalpy at 298.15 K (Hartree): -422.961866
Free energy at 298.15 K (Hartree): -423.010728
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -1828.3234000891
Atomization energy at 298.15 K (kcal/mol): -1838.8705713611
Atomization enthalpy at 298.15 K (kcal/mol): -1849.539479379
Atomization free energy at 298.15 K (kcal/mol): -1702.541731075