Molecule SMILES: CCC1(COC1)CC#C
Rotational constants A, B, C (GHz): 2.19564, 1.31016, 0.9788
Dipole moment mu (Debye): 2.0812
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1296.7903
Zero-point vibrational energy (Hartree): 0.180563
Internal energy at 0 K (Hartree): -387.037057
Internal energy at 298.15 K (Hartree): -387.027217
Enthalpy at 298.15 K (Hartree): -387.026273
Free energy at 298.15 K (Hartree): -387.071987
Heat capacity at 298.15 K (cal/mol K): 36.372
Atomization energy at 0 K (kcal/mol): -2004.9075702341
Atomization energy at 298.15 K (kcal/mol): -2017.3975093701
Atomization enthalpy at 298.15 K (kcal/mol): -2029.252409398
Atomization free energy at 298.15 K (kcal/mol): -1864.2005996551