Molecule SMILES: CC1C2OC(C#C)C12C
Rotational constants A, B, C (GHz): 2.14367, 1.50397, 1.3135
Dipole moment mu (Debye): 1.9087
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1114.3763
Zero-point vibrational energy (Hartree): 0.15656
Internal energy at 0 K (Hartree): -385.81521
Internal energy at 298.15 K (Hartree): -385.805968
Enthalpy at 298.15 K (Hartree): -385.805024
Free energy at 298.15 K (Hartree): -385.848723
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -1866.039201025
Atomization energy at 298.15 K (kcal/mol): -1877.127285055
Atomization enthalpy at 298.15 K (kcal/mol): -1887.796193073
Atomization free energy at 298.15 K (kcal/mol): -1737.814011965