Molecule SMILES: CC#CC(CO)C1CO1
Rotational constants A, B, C (GHz): 2.51931, 0.9115, 0.70111
Dipole moment mu (Debye): 3.3197
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1617.4454
Zero-point vibrational energy (Hartree): 0.156962
Internal energy at 0 K (Hartree): -422.973887
Internal energy at 298.15 K (Hartree): -422.963605
Enthalpy at 298.15 K (Hartree): -422.962661
Free energy at 298.15 K (Hartree): -423.01183
Heat capacity at 298.15 K (cal/mol K): 35.586
Atomization energy at 0 K (kcal/mol): -1828.9345938551
Atomization energy at 298.15 K (kcal/mol): -1839.369441016
Atomization enthalpy at 298.15 K (kcal/mol): -1850.0383490341
Atomization free energy at 298.15 K (kcal/mol): -1703.233245993