Molecule SMILES: CC1(OC2CCC12)C#C
Rotational constants A, B, C (GHz): 3.27587, 1.29459, 1.19589
Dipole moment mu (Debye): 1.733
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1123.0519
Zero-point vibrational energy (Hartree): 0.157735
Internal energy at 0 K (Hartree): -385.824335
Internal energy at 298.15 K (Hartree): -385.815769
Enthalpy at 298.15 K (Hartree): -385.814825
Free energy at 298.15 K (Hartree): -385.857356
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1871.7652206501
Atomization energy at 298.15 K (kcal/mol): -1883.277500764
Atomization enthalpy at 298.15 K (kcal/mol): -1893.946408782
Atomization free energy at 298.15 K (kcal/mol): -1743.231297162