Molecule SMILES: CCC#CC1CCC1
Rotational constants A, B, C (GHz): 7.25497, 0.74685, 0.72609
Dipole moment mu (Debye): 0.0526
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1647.8823
Zero-point vibrational energy (Hartree): 0.176911
Internal energy at 0 K (Hartree): -311.841123
Internal energy at 298.15 K (Hartree): -311.832046
Enthalpy at 298.15 K (Hartree): -311.831102
Free energy at 298.15 K (Hartree): -311.877229
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1922.481125539
Atomization energy at 298.15 K (kcal/mol): -1934.5613012981
Atomization enthalpy at 298.15 K (kcal/mol): -1945.82383283
Atomization free energy at 298.15 K (kcal/mol): -1791.895247621