Molecule SMILES: CCC#CC1OC1C
Rotational constants A, B, C (GHz): 5.3864, 0.84273, 0.77105
Dipole moment mu (Debye): 2.0379
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1519.173
Zero-point vibrational energy (Hartree): 0.151512
Internal energy at 0 K (Hartree): -347.765723
Internal energy at 298.15 K (Hartree): -347.756424
Enthalpy at 298.15 K (Hartree): -347.75548
Free energy at 298.15 K (Hartree): -347.800943
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1738.83371409
Atomization energy at 298.15 K (kcal/mol): -1748.996849854
Atomization enthalpy at 298.15 K (kcal/mol): -1759.073389376
Atomization free energy at 298.15 K (kcal/mol): -1620.8068012981