Molecule SMILES: CC12CC1C1CC21C#C
Rotational constants A, B, C (GHz): 2.64778, 1.64751, 1.18278
Dipole moment mu (Debye): 0.7976
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1085.4153
Zero-point vibrational energy (Hartree): 0.15756
Internal energy at 0 K (Hartree): -348.65833
Internal energy at 298.15 K (Hartree): -348.649874
Enthalpy at 298.15 K (Hartree): -348.64893
Free energy at 298.15 K (Hartree): -348.69074
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1904.271441868
Atomization energy at 298.15 K (kcal/mol): -1915.8533754811
Atomization enthalpy at 298.15 K (kcal/mol): -1926.522283499
Atomization free energy at 298.15 K (kcal/mol): -1775.6101340531