Molecule SMILES: C#CC1COCC2CC12
Rotational constants A, B, C (GHz): 2.75573, 1.49893, 1.19334
Dipole moment mu (Debye): 1.6022
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1089.0734
Zero-point vibrational energy (Hartree): 0.160505
Internal energy at 0 K (Hartree): -385.843309
Internal energy at 298.15 K (Hartree): -385.835342
Enthalpy at 298.15 K (Hartree): -385.834397
Free energy at 298.15 K (Hartree): -385.87576
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1883.671576416
Atomization energy at 298.15 K (kcal/mol): -1895.5597344211
Atomization enthalpy at 298.15 K (kcal/mol): -1906.22801493
Atomization free energy at 298.15 K (kcal/mol): -1754.7799727981