Molecule SMILES: CC(O)C#CC1CC1
Rotational constants A, B, C (GHz): 5.54123, 0.81581, 0.75931
Dipole moment mu (Debye): 1.9015
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1528.5139
Zero-point vibrational energy (Hartree): 0.152241
Internal energy at 0 K (Hartree): -347.762947
Internal energy at 298.15 K (Hartree): -347.753756
Enthalpy at 298.15 K (Hartree): -347.752812
Free energy at 298.15 K (Hartree): -347.797985
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1737.091749106
Atomization energy at 298.15 K (kcal/mol): -1747.322655842
Atomization enthalpy at 298.15 K (kcal/mol): -1757.399195364
Atomization free energy at 298.15 K (kcal/mol): -1618.950629676