Molecule SMILES: C#CC1COCC11CC1
Rotational constants A, B, C (GHz): 2.10664, 1.72684, 1.1731
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1110.8679
Zero-point vibrational energy (Hartree): 0.159053
Internal energy at 0 K (Hartree): -385.84114
Internal energy at 298.15 K (Hartree): -385.832629
Enthalpy at 298.15 K (Hartree): -385.831685
Free energy at 298.15 K (Hartree): -385.875236
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1882.310509395
Atomization energy at 298.15 K (kcal/mol): -1893.8573025041
Atomization enthalpy at 298.15 K (kcal/mol): -1904.526210522
Atomization free energy at 298.15 K (kcal/mol): -1754.451158082