Molecule SMILES: CC1OCC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.93765, 1.14256, 1.027
Dipole moment mu (Debye): 1.0583
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1213.9147
Zero-point vibrational energy (Hartree): 0.158732
Internal energy at 0 K (Hartree): -385.857791
Internal energy at 298.15 K (Hartree): -385.849287
Enthalpy at 298.15 K (Hartree): -385.848343
Free energy at 298.15 K (Hartree): -385.890486
Heat capacity at 298.15 K (cal/mol K): 33.264
Atomization energy at 0 K (kcal/mol): -1892.7591617541
Atomization energy at 298.15 K (kcal/mol): -1904.310347426
Atomization enthalpy at 298.15 K (kcal/mol): -1914.979255444
Atomization free energy at 298.15 K (kcal/mol): -1764.020670332