Molecule SMILES: CC1OC(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.09209, 1.29343, 1.07981
Dipole moment mu (Debye): 1.6997
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1175.8426
Zero-point vibrational energy (Hartree): 0.158632
Internal energy at 0 K (Hartree): -385.850894
Internal energy at 298.15 K (Hartree): -385.842451
Enthalpy at 298.15 K (Hartree): -385.841507
Free energy at 298.15 K (Hartree): -385.883752
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1888.431232181
Atomization energy at 298.15 K (kcal/mol): -1900.020695902
Atomization enthalpy at 298.15 K (kcal/mol): -1910.68960392
Atomization free energy at 298.15 K (kcal/mol): -1759.795024726