Molecule SMILES: CCC(C#CC)C1CC1
Rotational constants A, B, C (GHz): 1.81336, 1.06482, 0.70886
Dipole moment mu (Debye): 0.2539
Isotropic polarizability alpha (Bohr^3): 95.21
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1691.3125
Zero-point vibrational energy (Hartree): 0.203626
Internal energy at 0 K (Hartree): -351.127401
Internal energy at 298.15 K (Hartree): -351.116326
Enthalpy at 298.15 K (Hartree): -351.115381
Free energy at 298.15 K (Hartree): -351.165196
Heat capacity at 298.15 K (cal/mol K): 39.123
Atomization energy at 0 K (kcal/mol): -2197.9324761791
Atomization energy at 298.15 K (kcal/mol): -2211.4251746971
Atomization enthalpy at 298.15 K (kcal/mol): -2224.465439226
Atomization free energy at 298.15 K (kcal/mol): -2045.908380785