Molecule SMILES: CC#CC1CCO1
Rotational constants A, B, C (GHz): 8.5118, 1.25072, 1.19183
Dipole moment mu (Debye): 1.8317
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1023.467
Zero-point vibrational energy (Hartree): 0.124069
Internal energy at 0 K (Hartree): -308.471269
Internal energy at 298.15 K (Hartree): -308.463457
Enthalpy at 298.15 K (Hartree): -308.462513
Free energy at 298.15 K (Hartree): -308.505329
Heat capacity at 298.15 K (cal/mol K): 25.872
Atomization energy at 0 K (kcal/mol): -1458.251849866
Atomization energy at 298.15 K (kcal/mol): -1466.6818057721
Atomization enthalpy at 298.15 K (kcal/mol): -1474.979984788
Atomization free energy at 298.15 K (kcal/mol): -1361.9951068111