Molecule SMILES: CCCC1(CO1)C#CC
Rotational constants A, B, C (GHz): 1.86371, 1.0266, 0.72033
Dipole moment mu (Debye): 1.922
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1667.5397
Zero-point vibrational energy (Hartree): 0.179275
Internal energy at 0 K (Hartree): -387.054162
Internal energy at 298.15 K (Hartree): -387.043286
Enthalpy at 298.15 K (Hartree): -387.042342
Free energy at 298.15 K (Hartree): -387.092212
Heat capacity at 298.15 K (cal/mol K): 37.743
Atomization energy at 0 K (kcal/mol): -2015.6411116791
Atomization energy at 298.15 K (kcal/mol): -2027.4809514911
Atomization enthalpy at 298.15 K (kcal/mol): -2039.335851519
Atomization free energy at 298.15 K (kcal/mol): -1876.8919691801