Molecule SMILES: CC1OC1C#CC1CC1
Rotational constants A, B, C (GHz): 3.83029, 0.72593, 0.66884
Dipole moment mu (Debye): 2.2616
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1729.0111
Zero-point vibrational energy (Hartree): 0.157587
Internal energy at 0 K (Hartree): -385.831988
Internal energy at 298.15 K (Hartree): -385.822512
Enthalpy at 298.15 K (Hartree): -385.821568
Free energy at 298.15 K (Hartree): -385.868229
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1876.5675470271
Atomization energy at 298.15 K (kcal/mol): -1887.508793951
Atomization enthalpy at 298.15 K (kcal/mol): -1898.177701969
Atomization free energy at 298.15 K (kcal/mol): -1750.054202519