Molecule SMILES: C#CC12CCC1C=CC2
Rotational constants A, B, C (GHz): 2.60011, 1.60863, 1.27261
Dipole moment mu (Debye): 0.7044
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1060.4827
Zero-point vibrational energy (Hartree): 0.159873
Internal energy at 0 K (Hartree): -348.724982
Internal energy at 298.15 K (Hartree): -348.717054
Enthalpy at 298.15 K (Hartree): -348.71611
Free energy at 298.15 K (Hartree): -348.7572
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1946.0961717361
Atomization energy at 298.15 K (kcal/mol): -1958.0094301011
Atomization enthalpy at 298.15 K (kcal/mol): -1968.678338119
Atomization free energy at 298.15 K (kcal/mol): -1817.3143821931