Molecule SMILES: C#CC12CC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.38606, 1.44503, 1.29614
Dipole moment mu (Debye): 1.0165
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 987.5324
Zero-point vibrational energy (Hartree): 0.136904
Internal energy at 0 K (Hartree): -347.47773
Internal energy at 298.15 K (Hartree): -347.470979
Enthalpy at 298.15 K (Hartree): -347.470035
Free energy at 298.15 K (Hartree): -347.508498
Heat capacity at 298.15 K (cal/mol K): 28.562
Atomization energy at 0 K (kcal/mol): -1791.2859363821
Atomization energy at 298.15 K (kcal/mol): -1802.1606673521
Atomization enthalpy at 298.15 K (kcal/mol): -1811.64358336
Atomization free energy at 298.15 K (kcal/mol): -1674.965220561