Molecule SMILES: CC12CC3C(C1)C23C#C
Rotational constants A, B, C (GHz): 2.54388, 1.57765, 1.31556
Dipole moment mu (Debye): 0.7801
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1065.0153
Zero-point vibrational energy (Hartree): 0.158665
Internal energy at 0 K (Hartree): -348.684551
Internal energy at 298.15 K (Hartree): -348.676391
Enthalpy at 298.15 K (Hartree): -348.675447
Free energy at 298.15 K (Hartree): -348.716779
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -1920.725355357
Atomization energy at 298.15 K (kcal/mol): -1932.4930316341
Atomization enthalpy at 298.15 K (kcal/mol): -1943.161939652
Atomization free energy at 298.15 K (kcal/mol): -1791.949840904