Molecule SMILES: C#CC1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.8635, 1.36953, 1.24564
Dipole moment mu (Debye): 1.7475
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1033.3388
Zero-point vibrational energy (Hartree): 0.135214
Internal energy at 0 K (Hartree): -384.509037
Internal energy at 298.15 K (Hartree): -384.501838
Enthalpy at 298.15 K (Hartree): -384.500894
Free energy at 298.15 K (Hartree): -384.540347
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1674.255507882
Atomization energy at 298.15 K (kcal/mol): -1684.848487311
Atomization enthalpy at 298.15 K (kcal/mol): -1694.331403319
Atomization free energy at 298.15 K (kcal/mol): -1558.018878267