Molecule SMILES: C#CC1CCC2OC12
Rotational constants A, B, C (GHz): 4.39812, 1.66034, 1.38152
Dipole moment mu (Debye): 2.0546
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 903.4423
Zero-point vibrational energy (Hartree): 0.130931
Internal energy at 0 K (Hartree): -346.564574
Internal energy at 298.15 K (Hartree): -346.557567
Enthalpy at 298.15 K (Hartree): -346.556623
Free energy at 298.15 K (Hartree): -346.595692
Heat capacity at 298.15 K (cal/mol K): 27.222
Atomization energy at 0 K (kcal/mol): -1612.953526163
Atomization energy at 298.15 K (kcal/mol): -1622.7778070671
Atomization enthalpy at 298.15 K (kcal/mol): -1631.668354579
Atomization free energy at 298.15 K (kcal/mol): -1505.723533225