Molecule SMILES: C#CC12CC3C(C1)C3C2
Rotational constants A, B, C (GHz): 3.8074, 1.37188, 1.37178
Dipole moment mu (Debye): 0.8727
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1019.0681
Zero-point vibrational energy (Hartree): 0.16177
Internal energy at 0 K (Hartree): -348.738239
Internal energy at 298.15 K (Hartree): -348.731215
Enthalpy at 298.15 K (Hartree): -348.730271
Free energy at 298.15 K (Hartree): -348.769221
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1954.4150585491
Atomization energy at 298.15 K (kcal/mol): -1966.8955850501
Atomization enthalpy at 298.15 K (kcal/mol): -1977.564493068
Atomization free energy at 298.15 K (kcal/mol): -1824.8576678821