Molecule SMILES: C#CC1OCCCC=C1
Rotational constants A, B, C (GHz): 3.2982, 1.1902, 0.91931
Dipole moment mu (Debye): 1.6927
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1274.2315
Zero-point vibrational energy (Hartree): 0.159104
Internal energy at 0 K (Hartree): -385.849236
Internal energy at 298.15 K (Hartree): -385.840708
Enthalpy at 298.15 K (Hartree): -385.839764
Free energy at 298.15 K (Hartree): -385.882641
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1887.3908222591
Atomization energy at 298.15 K (kcal/mol): -1898.926947715
Atomization enthalpy at 298.15 K (kcal/mol): -1909.595855733
Atomization free energy at 298.15 K (kcal/mol): -1759.097862227