Molecule SMILES: C#CC12CC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.17283, 1.5904, 1.12376
Dipole moment mu (Debye): 0.6878
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1129.2913
Zero-point vibrational energy (Hartree): 0.13387
Internal energy at 0 K (Hartree): -347.465082
Internal energy at 298.15 K (Hartree): -347.456484
Enthalpy at 298.15 K (Hartree): -347.45554
Free energy at 298.15 K (Hartree): -347.498
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1783.34920255
Atomization energy at 298.15 K (kcal/mol): -1793.0649243971
Atomization enthalpy at 298.15 K (kcal/mol): -1802.547840405
Atomization free energy at 298.15 K (kcal/mol): -1668.3776310791