Molecule SMILES: CC1COC(CC#C)C1
Rotational constants A, B, C (GHz): 4.9881, 0.81529, 0.74152
Dipole moment mu (Debye): 2.2668
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1569.9335
Zero-point vibrational energy (Hartree): 0.181446
Internal energy at 0 K (Hartree): -387.069962
Internal energy at 298.15 K (Hartree): -387.060332
Enthalpy at 298.15 K (Hartree): -387.059388
Free energy at 298.15 K (Hartree): -387.105246
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -2025.555753879
Atomization energy at 298.15 K (kcal/mol): -2038.177469905
Atomization enthalpy at 298.15 K (kcal/mol): -2050.032369933
Atomization free energy at 298.15 K (kcal/mol): -1885.070921486