Molecule SMILES: CC1OC1CCC#C
Rotational constants A, B, C (GHz): 5.49803, 0.88928, 0.82493
Dipole moment mu (Debye): 1.7989
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1393.302
Zero-point vibrational energy (Hartree): 0.151094
Internal energy at 0 K (Hartree): -347.756394
Internal energy at 298.15 K (Hartree): -347.747291
Enthalpy at 298.15 K (Hartree): -347.746346
Free energy at 298.15 K (Hartree): -347.790884
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1732.979682629
Atomization energy at 298.15 K (kcal/mol): -1743.265810157
Atomization enthalpy at 298.15 K (kcal/mol): -1753.34172217
Atomization free energy at 298.15 K (kcal/mol): -1614.494688267