Molecule SMILES: C#CC1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.02547, 1.65018, 1.46874
Dipole moment mu (Debye): 1.8254
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 945.4759
Zero-point vibrational energy (Hartree): 0.136996
Internal energy at 0 K (Hartree): -384.619983
Internal energy at 298.15 K (Hartree): -384.612947
Enthalpy at 298.15 K (Hartree): -384.612003
Free energy at 298.15 K (Hartree): -384.651289
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1743.875121396
Atomization energy at 298.15 K (kcal/mol): -1754.5703847921
Atomization enthalpy at 298.15 K (kcal/mol): -1764.0533008
Atomization free energy at 298.15 K (kcal/mol): -1627.6359817451