Molecule SMILES: CC#CC12OCC1C2C
Rotational constants A, B, C (GHz): 3.38842, 0.933, 0.83613
Dipole moment mu (Debye): 1.7083
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1478.6314
Zero-point vibrational energy (Hartree): 0.157286
Internal energy at 0 K (Hartree): -385.827515
Internal energy at 298.15 K (Hartree): -385.81797
Enthalpy at 298.15 K (Hartree): -385.817026
Free energy at 298.15 K (Hartree): -385.863186
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -1873.7606992701
Atomization energy at 298.15 K (kcal/mol): -1884.6586480731
Atomization enthalpy at 298.15 K (kcal/mol): -1895.327556091
Atomization free energy at 298.15 K (kcal/mol): -1746.889674632