Molecule SMILES: CCC1CC(C#C)C1C
Rotational constants A, B, C (GHz): 3.32427, 0.92543, 0.82209
Dipole moment mu (Debye): 0.8406
Isotropic polarizability alpha (Bohr^3): 92.33
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1509.9838
Zero-point vibrational energy (Hartree): 0.20405
Internal energy at 0 K (Hartree): -351.122827
Internal energy at 298.15 K (Hartree): -351.112592
Enthalpy at 298.15 K (Hartree): -351.111647
Free energy at 298.15 K (Hartree): -351.157914
Heat capacity at 298.15 K (cal/mol K): 38.626
Atomization energy at 0 K (kcal/mol): -2195.062250013
Atomization energy at 298.15 K (kcal/mol): -2209.0820560911
Atomization enthalpy at 298.15 K (kcal/mol): -2222.12232062
Atomization free energy at 298.15 K (kcal/mol): -2041.3388602471