Molecule SMILES: C#CCC1OC2CC12
Rotational constants A, B, C (GHz): 5.18401, 1.3086, 1.18398
Dipole moment mu (Debye): 1.425
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1018.4093
Zero-point vibrational energy (Hartree): 0.129402
Internal energy at 0 K (Hartree): -346.52249
Internal energy at 298.15 K (Hartree): -346.51509
Enthalpy at 298.15 K (Hartree): -346.514146
Free energy at 298.15 K (Hartree): -346.554428
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1586.545437407
Atomization energy at 298.15 K (kcal/mol): -1596.123107274
Atomization enthalpy at 298.15 K (kcal/mol): -1605.013654786
Atomization free energy at 298.15 K (kcal/mol): -1479.830001849