Molecule SMILES: CC1=CC(CCC1)C#C
Rotational constants A, B, C (GHz): 2.64827, 1.18443, 0.87302
Dipole moment mu (Debye): 1.075
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1375.4361
Zero-point vibrational energy (Hartree): 0.182564
Internal energy at 0 K (Hartree): -349.949648
Internal energy at 298.15 K (Hartree): -349.940534
Enthalpy at 298.15 K (Hartree): -349.93959
Free energy at 298.15 K (Hartree): -349.983251
Heat capacity at 298.15 K (cal/mol K): 35.322
Atomization energy at 0 K (kcal/mol): -2086.7334888161
Atomization energy at 298.15 K (kcal/mol): -2099.6796269951
Atomization enthalpy at 298.15 K (kcal/mol): -2111.534527023
Atomization free energy at 298.15 K (kcal/mol): -1945.4498374661