Molecule SMILES: CC#CC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.54398, 0.91495, 0.84152
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1418.4768
Zero-point vibrational energy (Hartree): 0.134754
Internal energy at 0 K (Hartree): -384.655603
Internal energy at 298.15 K (Hartree): -384.647006
Enthalpy at 298.15 K (Hartree): -384.646062
Free energy at 298.15 K (Hartree): -384.691224
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1766.226991976
Atomization energy at 298.15 K (kcal/mol): -1775.942713823
Atomization enthalpy at 298.15 K (kcal/mol): -1785.425629831
Atomization free energy at 298.15 K (kcal/mol): -1652.69555366