Molecule SMILES: C#CCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.5021, 1.23432, 1.19465
Dipole moment mu (Debye): 1.6908
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1027.7792
Zero-point vibrational energy (Hartree): 0.129521
Internal energy at 0 K (Hartree): -346.491624
Internal energy at 298.15 K (Hartree): -346.484404
Enthalpy at 298.15 K (Hartree): -346.48346
Free energy at 298.15 K (Hartree): -346.523556
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1567.1767446131
Atomization energy at 298.15 K (kcal/mol): -1576.8673661001
Atomization enthalpy at 298.15 K (kcal/mol): -1585.757913612
Atomization free energy at 298.15 K (kcal/mol): -1460.457544001