Molecule SMILES: CC1C2C3CC2C13C#C
Rotational constants A, B, C (GHz): 2.19025, 1.88855, 1.20858
Dipole moment mu (Debye): 0.6086
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1080.8821
Zero-point vibrational energy (Hartree): 0.158542
Internal energy at 0 K (Hartree): -348.652449
Internal energy at 298.15 K (Hartree): -348.644425
Enthalpy at 298.15 K (Hartree): -348.643481
Free energy at 298.15 K (Hartree): -348.68462
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1900.581061439
Atomization energy at 298.15 K (kcal/mol): -1912.4340789401
Atomization enthalpy at 298.15 K (kcal/mol): -1923.102986958
Atomization free energy at 298.15 K (kcal/mol): -1771.7697789731