Molecule SMILES: CC#CC1CC(CO)C1
Rotational constants A, B, C (GHz): 4.73546, 0.60341, 0.58878
Dipole moment mu (Debye): 1.4063
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1964.9496
Zero-point vibrational energy (Hartree): 0.180881
Internal energy at 0 K (Hartree): -387.054098
Internal energy at 298.15 K (Hartree): -387.043596
Enthalpy at 298.15 K (Hartree): -387.042652
Free energy at 298.15 K (Hartree): -387.091982
Heat capacity at 298.15 K (cal/mol K): 36.793
Atomization energy at 0 K (kcal/mol): -2015.6009511031
Atomization energy at 298.15 K (kcal/mol): -2027.6754792811
Atomization enthalpy at 298.15 K (kcal/mol): -2039.530379309
Atomization free energy at 298.15 K (kcal/mol): -1876.74764211