Molecule SMILES: CC#CC1OCC1C
Rotational constants A, B, C (GHz): 3.79159, 1.20473, 1.00923
Dipole moment mu (Debye): 1.9421
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1216.0179
Zero-point vibrational energy (Hartree): 0.151999
Internal energy at 0 K (Hartree): -347.76296
Internal energy at 298.15 K (Hartree): -347.753715
Enthalpy at 298.15 K (Hartree): -347.752771
Free energy at 298.15 K (Hartree): -347.79911
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1737.0999067231
Atomization energy at 298.15 K (kcal/mol): -1747.2969279731
Atomization enthalpy at 298.15 K (kcal/mol): -1757.373467495
Atomization free energy at 298.15 K (kcal/mol): -1619.656577301