Molecule SMILES: CCC1(C)CCC1C#C
Rotational constants A, B, C (GHz): 2.09585, 1.27536, 1.0813
Dipole moment mu (Debye): 0.6834
Isotropic polarizability alpha (Bohr^3): 91.76
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1305.0521
Zero-point vibrational energy (Hartree): 0.203782
Internal energy at 0 K (Hartree): -351.123388
Internal energy at 298.15 K (Hartree): -351.113202
Enthalpy at 298.15 K (Hartree): -351.112258
Free energy at 298.15 K (Hartree): -351.157964
Heat capacity at 298.15 K (cal/mol K): 39.033
Atomization energy at 0 K (kcal/mol): -2195.414282562
Atomization energy at 298.15 K (kcal/mol): -2209.4648365811
Atomization enthalpy at 298.15 K (kcal/mol): -2222.505728619
Atomization free energy at 298.15 K (kcal/mol): -2041.3702356971