Molecule SMILES: CCC1COC(C1)C#C
Rotational constants A, B, C (GHz): 3.21217, 0.93956, 0.88929
Dipole moment mu (Debye): 1.8748
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1434.4261
Zero-point vibrational energy (Hartree): 0.181798
Internal energy at 0 K (Hartree): -387.065346
Internal energy at 298.15 K (Hartree): -387.055748
Enthalpy at 298.15 K (Hartree): -387.054804
Free energy at 298.15 K (Hartree): -387.100664
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -2022.659172335
Atomization energy at 298.15 K (kcal/mol): -2035.3009686491
Atomization enthalpy at 298.15 K (kcal/mol): -2047.155868677
Atomization free energy at 298.15 K (kcal/mol): -1882.195675248