Molecule SMILES: C#CCC12CC3CC1C23
Rotational constants A, B, C (GHz): 3.79682, 1.12007, 1.10347
Dipole moment mu (Debye): 0.8232
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1187.054
Zero-point vibrational energy (Hartree): 0.159286
Internal energy at 0 K (Hartree): -348.669784
Internal energy at 298.15 K (Hartree): -348.661903
Enthalpy at 298.15 K (Hartree): -348.660958
Free energy at 298.15 K (Hartree): -348.702378
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1911.458929954
Atomization energy at 298.15 K (kcal/mol): -1923.4016812421
Atomization enthalpy at 298.15 K (kcal/mol): -1934.069961751
Atomization free energy at 298.15 K (kcal/mol): -1782.9130837951