Molecule SMILES: C#CC1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.20649, 1.44718, 1.35897
Dipole moment mu (Debye): 0.7487
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1028.7579
Zero-point vibrational energy (Hartree): 0.161588
Internal energy at 0 K (Hartree): -348.7309
Internal energy at 298.15 K (Hartree): -348.723607
Enthalpy at 298.15 K (Hartree): -348.722663
Free energy at 298.15 K (Hartree): -348.762338
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1949.8097699981
Atomization energy at 298.15 K (kcal/mol): -1962.1214965781
Atomization enthalpy at 298.15 K (kcal/mol): -1972.790404596
Atomization free energy at 298.15 K (kcal/mol): -1820.5385234351