Molecule SMILES: CC12C3CC1(CC23)C#C
Rotational constants A, B, C (GHz): 2.61245, 1.56039, 1.32589
Dipole moment mu (Debye): 0.8769
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1059.4165
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -348.680993
Internal energy at 298.15 K (Hartree): -348.67279
Enthalpy at 298.15 K (Hartree): -348.671846
Free energy at 298.15 K (Hartree): -348.713278
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1918.492678335
Atomization energy at 298.15 K (kcal/mol): -1930.2333717251
Atomization enthalpy at 298.15 K (kcal/mol): -1940.902279743
Atomization free energy at 298.15 K (kcal/mol): -1789.7529318951