Molecule SMILES: COC(CC#C)C1CO1
Rotational constants A, B, C (GHz): 2.37827, 1.09944, 0.81543
Dipole moment mu (Debye): 2.1706
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1416.8112
Zero-point vibrational energy (Hartree): 0.155504
Internal energy at 0 K (Hartree): -422.952503
Internal energy at 298.15 K (Hartree): -422.942346
Enthalpy at 298.15 K (Hartree): -422.941402
Free energy at 298.15 K (Hartree): -422.988562
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -1815.515941399
Atomization energy at 298.15 K (kcal/mol): -1826.029227185
Atomization enthalpy at 298.15 K (kcal/mol): -1836.698135203
Atomization free energy at 298.15 K (kcal/mol): -1688.6323665811