Molecule SMILES: C#CC1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.39477, 1.51752, 1.31747
Dipole moment mu (Debye): 1.0787
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 997.6731
Zero-point vibrational energy (Hartree): 0.135694
Internal energy at 0 K (Hartree): -347.415273
Internal energy at 298.15 K (Hartree): -347.408121
Enthalpy at 298.15 K (Hartree): -347.407177
Free energy at 298.15 K (Hartree): -347.446574
Heat capacity at 298.15 K (cal/mol K): 29.326
Atomization energy at 0 K (kcal/mol): -1752.0936067691
Atomization energy at 298.15 K (kcal/mol): -1762.7167066301
Atomization enthalpy at 298.15 K (kcal/mol): -1772.199622638
Atomization free energy at 298.15 K (kcal/mol): -1636.1073532451