Molecule SMILES: CC#CC1CC2OC12
Rotational constants A, B, C (GHz): 5.47267, 1.11011, 1.04179
Dipole moment mu (Debye): 1.5695
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1168.7999
Zero-point vibrational energy (Hartree): 0.1292
Internal energy at 0 K (Hartree): -346.537481
Internal energy at 298.15 K (Hartree): -346.529446
Enthalpy at 298.15 K (Hartree): -346.528502
Free energy at 298.15 K (Hartree): -346.571761
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1595.9524248261
Atomization energy at 298.15 K (kcal/mol): -1605.1316264781
Atomization enthalpy at 298.15 K (kcal/mol): -1614.02217399
Atomization free energy at 298.15 K (kcal/mol): -1490.706615346