Molecule SMILES: CC#CC1=CCC(C)C1
Rotational constants A, B, C (GHz): 4.97117, 0.70401, 0.63365
Dipole moment mu (Debye): 0.264
Isotropic polarizability alpha (Bohr^3): 100.16
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1832.101
Zero-point vibrational energy (Hartree): 0.181771
Internal energy at 0 K (Hartree): -349.962787
Internal energy at 298.15 K (Hartree): -349.952817
Enthalpy at 298.15 K (Hartree): -349.951873
Free energy at 298.15 K (Hartree): -349.999885
Heat capacity at 298.15 K (cal/mol K): 35.739
Atomization energy at 0 K (kcal/mol): -2094.978329567
Atomization energy at 298.15 K (kcal/mol): -2107.3873200421
Atomization enthalpy at 298.15 K (kcal/mol): -2119.24222007
Atomization free energy at 298.15 K (kcal/mol): -1955.8878221721